(2S)-2,3-diaminopropanoic acid

• ChemBase ID: 3010
• Molecular Formular: C3H8N2O2
• Molecular Mass: 104.10782
• Monoisotopic Mass: 104.05857751
• SMILES: N[C@@H](CN)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CN
• InChI: InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1
• InChIKey: PECYZEOJVXMISF-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,3-diaminopropanoic acid
• IUPAC Traditional name: 2,3-diamino-propionic acid
• Synonyms: 3-Amino-Alanine

Database IDs

• PubChem SID: 160966457; 46506291
• PubChem CID: 97328; 17753953

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1010375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.112607
• LogD (pH = 7.4): -4.0595517
• Log P: -4.0216513
• Molar Refractivity: 23.6985 cm^3
• Polarizability: 9.885121 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.91
• LOG S: 0.1
• Solubility (Water): 1.77e+02 g/l

DETAILS

DrugBank - DB03320

Drug information: experimental