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

• ChemBase ID: 210536
• Molecular Formular: C16H29N3O4S
• Molecular Mass: 359.48416
• Monoisotopic Mass: 359.18787742
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)[C@@H](N)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)N
• InChI: InChI=1S/C16H29N3O4S/c1-10(2)13(17)15(21)19-7-4-11(5-8-19)14(20)18-12(16(22)23)6-9-24-3/h10-13H,4-9,17H2,1-3H3,(H,18,20)(H,22,23)/t12-,13-/m0/s1
• InChIKey: NSYDRBQQNHDHTR-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266446
• PubChem CID: 1793258

CALCULATED PROPERTIES

• Acid pKa: 3.5362332
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1288233
• LogD (pH = 7.4): -2.1554189
• Log P: -2.1270359
• Molar Refractivity: 93.8765 cm^3
• Polarizability: 37.04365 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds