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

• ChemBase ID: 134496
• Molecular Formular: C28H46N2O5
• Molecular Mass: 490.67524
• Monoisotopic Mass: 490.34067258
• SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)OCc1ccccc1)OC(C)(C)C.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.C[C@H]([C@@H](C(=O)O)NC(=O)OCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5.C12H23N/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19);11-13H,1-10H2/t11-,13+;/m1./s1
• InChIKey: STGGZKHUOOUVBV-YLAFAASESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16966-07-7
• EC Number: 241-040-0
• MDL Number: MFCD00077043
• Beilstein Number: 4091390
• PubChem SID: 162228772; 24890244
• PubChem CID: 15601090

CALCULATED PROPERTIES

• Acid pKa: 3.9191022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0633621
• LogD (pH = 7.4): -0.55296695
• Log P: 2.6506507
• Molar Refractivity: 80.6966 cm^3
• Polarizability: 31.88512 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147 °C
• Optical Rotation: [α]20/D +8.8±0.5°, c = 1.2% 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% (TLC)
• Empirical Formula (Hill Notation): C16H23NO5 · C12H23N