(2S)-2-{[(benzyloxy)carbonyl]amino}-4-phenylbutanoic acid

• ChemBase ID: 157892
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H19NO4/c20-17(21)16(12-11-14-7-3-1-4-8-14)19-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1
• InChIKey: GUWSQYJXSRIJCI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-phenylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-4-phenylbutanoic acid
• Synonyms: (S)-2-(Z-amino)-4-phenylbutyric acid; Z-L-homophenylalanine; Z-Homophe-OH; (S)-2-(Z-氨基)-4-苯基丁酸; Z-L-高苯丙氨酸

Database IDs

• CAS Number: 127862-89-9
• MDL Number: MFCD00038796
• Beilstein Number: 3217335
• PubChem SID: 24846503; 162252028
• PubChem CID: 7010616

CALCULATED PROPERTIES

• Acid pKa: 3.9390705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1167345
• LogD (pH = 7.4): 0.49182636
• Log P: 3.6847947
• Molar Refractivity: 85.3973 cm^3
• Polarizability: 33.38274 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• 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% (TLC)
• Empirical Formula (Hill Notation): C18H19NO4