(2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}pentanoic acid

• ChemBase ID: 212100
• Molecular Formular: C24H43N3O6S
• Molecular Mass: 501.67972
• Monoisotopic Mass: 501.28725711
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CSCC[C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(CC)C)C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H43N3O6S/c1-7-15(2)19(22(30)31)27-20(28)17-10-8-16(9-11-17)14-25-21(29)18(12-13-34-6)26-23(32)33-24(3,4)5/h15-19H,7-14H2,1-6H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t15?,16-,17-,18-,19-/m0/s1
• InChIKey: XNDZYQFGEBMYMB-WNBKYALVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanamido]methyl}cyclohexyl]formamido}pentanoic acid

Database IDs

• PubChem SID: 164268010
• PubChem CID: 16404251

CALCULATED PROPERTIES

• Acid pKa: 4.233311
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8268561
• LogD (pH = 7.4): 0.10356691
• Log P: 3.1141205
• Molar Refractivity: 132.0568 cm^3
• Polarizability: 52.166714 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds