(2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-3-phenylpropanoic acid

• ChemBase ID: 152074
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: CN([C@@H](Cc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](N(C(=O)OCc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C18H19NO4/c1-19(18(22)23-13-15-10-6-3-7-11-15)16(17(20)21)12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,20,21)/t16-/m0/s1
• InChIKey: JDGXKNMKNMSHRJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl](methyl)amino}-3-phenylpropanoic acid
• Synonyms: Z-N-methyl-L-phenylalanine; Z-N-Me-Phe-OH; N-苄氧羰基-N-甲基-L-苯丙氨酸

Database IDs

• CAS Number: 2899-07-2
• MDL Number: MFCD00153393
• Beilstein Number: 2768622
• PubChem SID: 162246219; 24890369
• PubChem CID: 6544472

CALCULATED PROPERTIES

• Acid pKa: 3.9290235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8861687
• LogD (pH = 7.4): 0.26554704
• Log P: 3.463902
• Molar Refractivity: 85.693 cm^3
• Polarizability: 33.38246 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• 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%
• Empirical Formula (Hill Notation): C18H19NO4

DETAILS

Sigma Aldrich - 96927

Packaging
1 g in poly tube