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

• ChemBase ID: 202577
• Molecular Formular: C19H33N3O6S
• Molecular Mass: 431.54682
• Monoisotopic Mass: 431.20900679
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C19H33N3O6S/c1-12(20-18(27)28-19(2,3)4)16(24)22-9-6-13(7-10-22)15(23)21-14(17(25)26)8-11-29-5/h12-14H,6-11H2,1-5H3,(H,20,27)(H,21,23)(H,25,26)/t12-,14-/m0/s1
• InChIKey: SJUGNYPEIVWOKQ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258487
• PubChem CID: 16400236

CALCULATED PROPERTIES

• Acid pKa: 3.836211
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.92544127
• LogD (pH = 7.4): -2.5035753
• Log P: 0.7418156
• Molar Refractivity: 109.7539 cm^3
• Polarizability: 43.01646 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