2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)acetic acid

• ChemBase ID: 201779
• Molecular Formular: C18H31N3O6S
• Molecular Mass: 417.52024
• Monoisotopic Mass: 417.19335673
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H31N3O6S/c1-18(2,3)27-17(26)20-13(7-10-28-4)16(25)21-8-5-12(6-9-21)15(24)19-11-14(22)23/h12-13H,5-11H2,1-4H3,(H,19,24)(H,20,26)(H,22,23)/t13-/m0/s1
• InChIKey: KQTIAVNZVXKFNK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)acetic acid
• IUPAC Traditional name: ({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)acetic acid

Database IDs

• PubChem SID: 164257689
• PubChem CID: 7088343

CALCULATED PROPERTIES

• Acid pKa: 3.6973376
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.628339
• LogD (pH = 7.4): -3.1334975
• Log P: 0.17305137
• Molar Refractivity: 105.26 cm^3
• Polarizability: 41.19005 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds