ChemFOnt: Showing chemical card for Spermic acid 1 (CFc000040531)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:05 UTC

Chemfont ID

CFc000040531

Molecule Identification

Common Name

Spermic acid 1

Definition

This compound belongs to the family of Beta Amino Acids and Derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Spermate 1	Generator
N(8)-2-Carboxyethylspermidine	HMDB
2-CESP	HMDB
N(8)-(2-Carboxyethyl)spermidine	HMDB
N-(3-Aminopropyl)-N(4)-(2-carboxyethyl)-1,4-diaminobutane	HMDB
Spermic acid 1	MeSH

Chemical Formula

C₁₀H₂₃N₃O₂

Average Molecular Weight

217.3085

Monoisotopic Molecular Weight

217.179026995

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NCCCNCCCCNCCC(O)=O

InChI Identifier

InChI=1S/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)

InChI Key

JQNGEJIUZQDHIS-UHFFFAOYSA-N

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060066)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.42 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	10.98	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	87.38 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	60.53 m³·mol⁻¹	ChemAxon
Polarizability	26.04 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

HMDB0060066

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125245

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Spermic acid 1 (CFc000040531)

MOL for CFc000040531 (Spermic acid 1)

3D MOL for CFc000040531 (Spermic acid 1)

3D SDF for CFc000040531 (Spermic acid 1)

3D-SDF for CFc000040531 (Spermic acid 1)

PDB for CFc000040531 (Spermic acid 1)

3D PDB for CFc000040531 (Spermic acid 1)

SMILES for CFc000040531 (Spermic acid 1)

INCHI for CFc000040531 (Spermic acid 1)

Structure for CFc000040531 (Spermic acid 1)

3D Structure for CFc000040531 (Spermic acid 1)