(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 156189
• Molecular Formular: C28H46N2O5S
• Molecular Mass: 522.74024
• Monoisotopic Mass: 522.31274358
• SMILES: CC(C)(C)OC(=O)N[C@@H](CSCc1ccc(cc1)OC)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.COc1ccc(cc1)CSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5S.C12H23N/c1-16(2,3)22-15(20)17-13(14(18)19)10-23-9-11-5-7-12(21-4)8-6-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19);11-13H,1-10H2/t13-;/m0./s1
• InChIKey: BZDPSPDPBHDNAR-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanoic acid; dicha
• Synonyms: Boc-S-(4-methoxybenzyl)-L-cysteine (dicyclohexylammonium) salt; Boc-Cys(Mob)-OH (dicyclohexylammonium) salt; Boc-S-(4-甲氧苄基)-L-半胱氨酸 二环己基铵盐; Boc-Cys(Mob)-OH 二环己基铵盐

Database IDs

• CAS Number: 31025-14-6
• EC Number: 250-438-3
• MDL Number: MFCD00066509
• Beilstein Number: 6311016
• PubChem SID: 162250327
• PubChem CID: 45051645

CALCULATED PROPERTIES

• Acid pKa: 3.7226894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0350858
• LogD (pH = 7.4): -0.48421845
• Log P: 2.8119712
• Molar Refractivity: 88.8726 cm^3
• Polarizability: 34.939457 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 127-132 °C
• Optical Rotation: [α]20/D -12.0±0.5°, c = 1% in pyridine

Safety Information

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

Product Information

• Grade: puriss.
• Empirical Formula (Hill Notation): C16H23NO5S · C12H23N