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

• ChemBase ID: 210876
• Molecular Formular: C14H25N3O4S
• Molecular Mass: 331.431
• Monoisotopic Mass: 331.1565773
• SMILES: N1(C(=O)[C@@H](N)C)CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](N)C
• InChI: InChI=1S/C14H25N3O4S/c1-9(15)13(19)17-6-3-10(4-7-17)12(18)16-11(14(20)21)5-8-22-2/h9-11H,3-8,15H2,1-2H3,(H,16,18)(H,20,21)/t9-,11-/m0/s1
• InChIKey: LJARIAPEDVYXRL-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266786
• PubChem CID: 1794423

CALCULATED PROPERTIES

• Acid pKa: 3.5362315
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0161695
• LogD (pH = 7.4): -3.0524707
• Log P: -3.0146742
• Molar Refractivity: 84.8809 cm^3
• Polarizability: 33.382607 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds