(2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 210164
• Molecular Formular: C20H29N3O4S
• Molecular Mass: 407.52696
• Monoisotopic Mass: 407.18787742
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)[C@H](Cc1ccccc1)N
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N
• InChI: InChI=1S/C20H29N3O4S/c1-28-12-9-17(20(26)27)22-18(24)15-7-10-23(11-8-15)19(25)16(21)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1
• InChIKey: BBSQDPDANYUDOP-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164266074
• PubChem CID: 7093739

CALCULATED PROPERTIES

• Acid pKa: 3.536223
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3590218
• LogD (pH = 7.4): -1.4449472
• Log P: -1.359136
• Molar Refractivity: 109.4999 cm^3
• Polarizability: 42.920345 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds