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

• ChemBase ID: 66787
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: C(=O)(C[C@@H](N)CO)O
• 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-/m1/s1
• InChIKey: BUZICZZQJDLXJN-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-4-hydroxybutanoic acid
• IUPAC Traditional name: (3R)-3-amino-4-hydroxybutanoic acid
• Synonyms: D-Beta-Homoserine; (R)-3-Amino-4-hydroxybutyric acid; L-β-Homoserine; (R)-3-氨基-4-羟基丁酸; L-β-高丝氨酸

Database IDs

• CAS Number: 16504-57-7; 16504-56-6
• MDL Number: MFCD00270242
• Beilstein Number: 7770197
• PubChem SID: 162032523; 24845557
• PubChem CID: 1502076

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

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C4H9NO3