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

• ChemBase ID: 152752
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: c1ccc(cc1)COC(=O)N[C@@H](CC1CCCCC1)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC1CCCCC1)OCc1ccccc1
• InChI: InChI=1S/C17H23NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1
• InChIKey: MNABZONTQXNLDT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-cyclohexylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-cyclohexylpropanoic acid
• Synonyms: Z-3-cyclohexyl-L-alanine; Z-Cha-OH; Z-3-环己基-L-丙氨酸

Database IDs

• CAS Number: 25341-42-8
• MDL Number: MFCD00191081
• Beilstein Number: 5445123
• PubChem SID: 162246895; 24890246
• PubChem CID: 14158015

CALCULATED PROPERTIES

• Acid pKa: 4.015348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2132375
• LogD (pH = 7.4): 0.557789
• Log P: 3.7079897
• Molar Refractivity: 81.8517 cm^3
• Polarizability: 32.281063 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -13±2°, c = 1% in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C17H23NO4

DETAILS

Sigma Aldrich - 96060

Packaging
5 g in poly bottle