(3S)-3-aminobutanoic acid

• ChemBase ID: 125049
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: O=C(O)C[C@@H](N)C
• Canonical SMILES: C[C@@H](CC(=O)O)N
• InChI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
• InChIKey: OQEBBZSWEGYTPG-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminobutanoic acid
• IUPAC Traditional name: (3S)-3-aminobutanoic acid
• Synonyms: (S)-3-Aminobutanoic acid; (S)-3-Aminobutyric acid; S-3-氨基丁酸

Database IDs

• CAS Number: 3775-72-2
• PubChem SID: 162219399
• PubChem CID: 2761506

CALCULATED PROPERTIES

• Acid pKa: 4.217343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.774654
• LogD (pH = 7.4): -2.7569346
• Log P: -2.7571084
• Molar Refractivity: 25.1216 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%