NP-MRD: Showing NP-Card for Spermic acid 2 (NP0339181)

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Record Information

Version

2.0

Created at

2024-09-11 20:11:43 UTC

Updated at

2024-09-11 20:11:43 UTC

NP-MRD ID

NP0339181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spermic acid 2

Description

Spermic acid 2, also known as spermate 2 or aspa, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Spermic acid 2 is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016492D          

 16 15  0  0  0  0            999 V2000
    8.3261  -12.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1511  -12.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636  -13.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636  -11.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3885  -11.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8010  -10.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6260  -10.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0385  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2760   -9.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1010   -9.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5135   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7509   -8.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5759   -8.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385   -7.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCNCCCCNCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
DGMOQCHIPOPXEK-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.2768

> <EXACT_MASS>
232.142307138

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38691397203624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-5.493399196545883

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.088852435157499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.486792609397369

> <JCHEM_PKA_STRONGEST_BASIC>
10.817476581106613

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
58.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0      15.542 -23.030   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.082 -23.030   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.852 -24.364   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      17.852 -21.696   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.392 -21.696   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      20.162 -20.363   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      21.702 -20.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.472 -19.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.012 -19.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.782 -17.696   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      26.322 -17.696   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      27.092 -16.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.632 -16.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.402 -15.028   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      30.942 -15.028   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      28.632 -13.694   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Value	Source
Spermate 2	Generator
1,4-Butanediamine-N,n'-dipropanoate	HMDB
1,4-Butanediamine-N,n'-dipropanoic acid	HMDB
ASpA	HMDB
N,N'-bis(2-carboxyethyl)-1,4-diaminobutane	HMDB
Tetramethylenediamine-N,n'-dipropionate	HMDB
Tetramethylenediamine-N,n'-dipropionic acid	HMDB
3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoate	Generator
Spermic acid	MeSH

Chemical Formula

C₁₀H₂₀N₂O₄

Average Mass

232.2768 Da

Monoisotopic Mass

232.14231 Da

IUPAC Name

3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid

Traditional Name

3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCNCCCCNCCC(O)=O

InChI Identifier

InChI=1S/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16)

InChI Key

DGMOQCHIPOPXEK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.5	ALOGPS
logP	-5.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	10.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	58.5 m³·mol⁻¹	ChemAxon
Polarizability	25.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0013075

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029284

KNApSAcK ID

Not Available

Chemspider ID

146146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

167029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Spermic acid 2 (NP0339181)

MOL for NP0339181 (Spermic acid 2)

3D MOL for NP0339181 (Spermic acid 2)

3D SDF for NP0339181 (Spermic acid 2)

3D-SDF for NP0339181 (Spermic acid 2)

PDB for NP0339181 (Spermic acid 2)

3D PDB for NP0339181 (Spermic acid 2)

SMILES for NP0339181 (Spermic acid 2)

INCHI for NP0339181 (Spermic acid 2)

Structure for NP0339181 (Spermic acid 2)

3D Structure for NP0339181 (Spermic acid 2)