(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 156267
• Molecular Formular: C27H44N2O5
• Molecular Mass: 476.64866
• Monoisotopic Mass: 476.32502252
• SMILES: CC(C)(C)OC[C@@H](C(=O)O)NC(=O)OCc1ccccc1.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(N[C@H](C(=O)O)COC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C15H21NO5.C12H23N/c1-15(2,3)21-10-12(13(17)18)16-14(19)20-9-11-7-5-4-6-8-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);11-13H,1-10H2/t12-;/m0./s1
• InChIKey: ICMWSONNKQDNLS-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)propanoic acid; dicha
• Synonyms: N-Z-O-tert-butyl-L-serine (dicyclohexylammonium) salt; Z-Ser(tBu)-OH (dicyclohexylammonium) salt; N-苄氧羰基-O-叔丁基-L-丝氨酸 二环己基铵盐; Z-Ser(tBu)-OH 二环己基铵盐

Database IDs

• CAS Number: 16966-08-8
• EC Number: 241-041-6
• MDL Number: MFCD00043239
• Beilstein Number: 4636192
• PubChem SID: 162250405; 24890243
• PubChem CID: 14629319

CALCULATED PROPERTIES

• Acid pKa: 3.8683658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5978758
• LogD (pH = 7.4): -0.9955717
• Log P: 2.2340758
• Molar Refractivity: 76.2778 cm^3
• Polarizability: 30.053068 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-148 °C
• Optical Rotation: [α]20/D +22±1°, c = 1% in ethanol

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% (NT)
• Linear Formula: (CH3)3COCH2CH(NHCOOCH2C6H5)COOH · C12H23N