(3S)-3-{[(benzyloxy)carbonyl]amino}butanoic acid

• ChemBase ID: 144499
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: C[C@@H](CC(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15NO4/c1-9(7-11(14)15)13-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)/t9-/m0/s1
• InChIKey: HYWJKPFAIAWVHP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(benzyloxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-3-{[(benzyloxy)carbonyl]amino}butanoic acid
• Synonyms: (S)-3-(Z-amino)butyric acid; Z-L-β-Homoalanine; Z-β-Homoala-OH; (S)-3-(Z-氨基)丁酸; Z-L-β-高丙氨酸

Database IDs

• CAS Number: 83509-88-0
• MDL Number: MFCD08277048
• PubChem SID: 162238713; 24874820
• PubChem CID: 11042754

CALCULATED PROPERTIES

• Acid pKa: 4.15509
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30744588
• LogD (pH = 7.4): -1.3947822
• Log P: 1.6687231
• Molar Refractivity: 60.8016 cm^3
• Polarizability: 23.83063 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C12H15NO4

DETAILS

Sigma Aldrich - 61669

Packaging
500 mg in poly tube