(3S)-3-amino-4-hydroxybutanoic acid

• ChemBase ID: 288344
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: O=C(O)C[C@H](N)CO
• Canonical SMILES: OC[C@H](CC(=O)O)N
• InChI: InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
• InChIKey: BUZICZZQJDLXJN-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-4-hydroxybutanoic acid
• IUPAC Traditional name: (3S)-3-amino-4-hydroxybutanoic acid
• Synonyms: L-beta-Homoserine

Database IDs

• CAS Number: 16504-57-7
• MDL Number: MFCD00270242
• PubChem SID: 180673875
• PubChem CID: 1502045

CALCULATED PROPERTIES

• Acid pKa: 3.8257592
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.81081
• LogD (pH = 7.4): -3.8045776
• Log P: -3.8039832
• Molar Refractivity: 26.6653 cm^3
• Polarizability: 10.868561 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%