(2R)-2-{[(benzyloxy)carbonyl]amino}-2-cyclohexylacetic acid

• ChemBase ID: 152782
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1ccc(cc1)COC(=O)N[C@H](C1CCCCC1)C(=O)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)C1CCCCC1)OCc1ccccc1
• InChI: InChI=1S/C16H21NO4/c18-15(19)14(13-9-5-2-6-10-13)17-16(20)21-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)(H,18,19)/t14-/m1/s1
• InChIKey: CUSYTUPJAYLNFQ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-2-cyclohexylacetic acid
• IUPAC Traditional name: (R)-{[(benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid
• Synonyms: N-Z-D-α-Cyclohexylglycine; Z-D-Chg-OH; N-Z-D-α-环己基甘氨酸

Database IDs

• CAS Number: 69901-85-5
• MDL Number: MFCD00191082
• Beilstein Number: 2222403
• PubChem SID: 162246925; 24890248
• PubChem CID: 14510026

CALCULATED PROPERTIES

• Acid pKa: 3.9592464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.792729
• LogD (pH = 7.4): 0.15939811
• Log P: 3.3413749
• Molar Refractivity: 77.1737 cm^3
• Polarizability: 30.445433 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% (TLC)
• Linear Formula: C6H5CH2O2CNHCH(C6H11)CO2H

DETAILS

Sigma Aldrich - 96065

Packaging
1 g in poly tube