(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methyl-3-{[(4-methylphenyl)methyl]sulfanyl}butanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 38863
• Molecular Formular: C30H50N2O4S
• Molecular Mass: 534.794
• Monoisotopic Mass: 534.34912909
• SMILES: [C@@H](C(SCc1ccc(cc1)C)(C)C)(C(=O)O)NC(=O)OC(C)(C)C.C1(CCCCC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.O=C(OC(C)(C)C)N[C@H](C(SCc1ccc(cc1)C)(C)C)C(=O)O
• InChI: InChI=1S/C18H27NO4S.C12H23N/c1-12-7-9-13(10-8-12)11-24-18(5,6)14(15(20)21)19-16(22)23-17(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21);11-13H,1-10H2/t14-;/m0./s1
• InChIKey: XIWRVVSYJKYAIZ-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methyl-3-{[(4-methylphenyl)methyl]sulfanyl}butanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-methyl-3-{[(4-methylphenyl)methyl]sulfanyl}butanoic acid; dicha
• Synonyms: Boc-D-Pen(pMeBzl)-OH . DCHA

Database IDs

• CAS Number: 198470-36-9
• MDL Number: MFCD00235908
• PubChem SID: 161002170
• PubChem CID: 46735205

CALCULATED PROPERTIES

• Acid pKa: 4.022793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6409557
• LogD (pH = 7.4): 0.98271614
• Log P: 4.128567
• Molar Refractivity: 96.452 cm^3
• Polarizability: 37.83596 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false