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

• ChemBase ID: 131354
• Molecular Formular: C14H27NO5
• Molecular Mass: 289.36788
• Monoisotopic Mass: 289.18892297
• SMILES: CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O.O
• Canonical SMILES: OC(=O)[C@H](NC(=O)OC(C)(C)C)CC1CCCCC1.O
• InChI: InChI=1S/C14H25NO4.H2O/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);1H2/t11-;/m1./s1
• InChIKey: KGIDHDHQFLWAMT-RFVHGSKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclohexylpropanoic acid hydrate
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-cyclohexylpropanoic acid hydrate
• Synonyms: Boc-D-Cha-OH hydrate; Boc-3-cyclohexyl-D-alanine hydrate; Boc-hexahydro-D-phenylalanine; Boc-3-环己基-D-丙氨酸 水合物; Boc-六氢-D-苯丙氨酸; Boc-D-Cha-OH 水合物

Database IDs

• CAS Number: 127095-92-5
• MDL Number: MFCD00211334
• Beilstein Number: 4192671
• PubChem SID: 24849471; 162225632
• PubChem CID: 45489702

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
• Optical Rotation: [α]20/D +15.5±1°, c = 2% in glacial acetic acid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Impurities: ~1 mol/mol water
• Empirical Formula (Hill Notation): C14H25NO4 · xH2O