(2S)-1-{1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 208782
• Molecular Formular: C16H27N3O4S
• Molecular Mass: 357.46828
• Monoisotopic Mass: 357.17222736
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)O)N
• InChI: InChI=1S/C16H27N3O4S/c1-24-10-6-12(17)15(21)18-8-4-11(5-9-18)14(20)19-7-2-3-13(19)16(22)23/h11-13H,2-10,17H2,1H3,(H,22,23)/t12-,13-/m0/s1
• InChIKey: XFXBEJNMMQMRPF-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164264692
• PubChem CID: 6352674

CALCULATED PROPERTIES

• Acid pKa: 3.4540553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7430549
• LogD (pH = 7.4): -2.7776911
• Log P: -2.7419443
• Molar Refractivity: 92.57 cm^3
• Polarizability: 36.328625 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds