(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-hydroxybutanoic acid

• ChemBase ID: 203257
• Molecular Formular: C20H35N3O7S
• Molecular Mass: 461.5728
• Monoisotopic Mass: 461.21957148
• SMILES: N([C@H](C(=O)O)C(O)C)C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H35N3O7S/c1-12(24)15(18(27)28)22-16(25)13-6-9-23(10-7-13)17(26)14(8-11-31-5)21-19(29)30-20(2,3)4/h12-15,24H,6-11H2,1-5H3,(H,21,29)(H,22,25)(H,27,28)/t12?,14-,15-/m0/s1
• InChIKey: WTLDHYSXJIRVBI-ZRNAQANOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164259167
• PubChem CID: 16400631

CALCULATED PROPERTIES

• Acid pKa: 3.6550534
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7307727
• LogD (pH = 7.4): -3.2115593
• Log P: 0.111480676
• Molar Refractivity: 115.7164 cm^3
• Polarizability: 45.51445 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds