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

• ChemBase ID: 152470
• 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-;/m0./s1
• InChIKey: KGIDHDHQFLWAMT-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37736-82-6
• MDL Number: MFCD00211335
• Beilstein Number: 3060603
• PubChem SID: 162246615; 24849472
• PubChem CID: 57367720

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

• 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

• Purity: ≥99.0% (TLC)
• Impurities: ~1 mol/mol water
• Empirical Formula (Hill Notation): C14H25NO4 · xH2O

DETAILS

Sigma Aldrich - 15477

Packaging
1 g in poly tube