(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclohexylpropanoic acid

• ChemBase ID: 38550
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: [C@@H](CC1CCCCC1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](NC(=O)OC(C)(C)C)CC1CCCCC1
• InChI: InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m1/s1
• InChIKey: MSZQAQJBXGTSHP-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclohexylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-cyclohexylpropanoic acid
• Synonyms: Boc-beta-cyclohexyl-D-Ala-OH; Boc-D-Cha-OH; N-Boc-3-cyclohexyl-D-alanine; Boc-D-Cha-OH

Database IDs

• CAS Number: 127095-92-5
• MDL Number: MFCD00211334; MFCD00133627
• Beilstein Number: 4192671
• PubChem SID: 161001857
• PubChem CID: 2755927

CALCULATED PROPERTIES

• Acid pKa: 4.2185583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7363385
• LogD (pH = 7.4): 0.016732633
• Log P: 3.0374763
• Molar Refractivity: 71.0447 cm^3
• Polarizability: 28.24244 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 98%