methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclohexylpropanoate

• ChemBase ID: 147626
• Molecular Formular: C15H27NO4
• Molecular Mass: 285.37918
• Monoisotopic Mass: 285.19400835
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)CC1CCCCC1
• InChI: InChI=1S/C15H27NO4/c1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11/h11-12H,5-10H2,1-4H3,(H,16,18)/t12-/m0/s1
• InChIKey: FALUXMVPGFKLAM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclohexylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-cyclohexylpropanoate
• Synonyms: N-(tert-Butoxycarbonyl)-3-cyclohexyl-L-alanine methyl ester; Boc-3-cyclohexyl-L-alanine methyl ester; Boc-Cha-OMe; N-(叔丁氧羰基)-3-环己基-L-丙氨酸甲酯; Boc-3-环己基-L-丙氨酸甲酯

Database IDs

• CAS Number: 98105-41-0
• MDL Number: MFCD00191183
• Beilstein Number: 5057730
• PubChem SID: 24866398; 162241813; 24849070
• PubChem CID: 7018789

CALCULATED PROPERTIES

• Acid pKa: 13.670363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1833704
• LogD (pH = 7.4): 3.18337
• Log P: 3.1833704
• Molar Refractivity: 75.8138 cm^3
• Polarizability: 30.321398 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49 °C(lit.)
• Optical Rotation: [α]20/D -20°, c = 1 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (TLC); 98%
• Grade: purum
• Linear Formula: C6H11CH2CH[NHCO2C(CH3)3]CO2CH3

DETAILS

Sigma Aldrich - 421715

Packaging
5 g in glass bottle