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

• ChemBase ID: 199446
• Molecular Formular: C21H35N3O6S
• Molecular Mass: 457.5841
• Monoisotopic Mass: 457.22465686
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)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)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H35N3O6S/c1-21(2,3)30-20(29)22-15(9-13-31-4)18(26)23-11-7-14(8-12-23)17(25)24-10-5-6-16(24)19(27)28/h14-16H,5-13H2,1-4H3,(H,22,29)(H,27,28)/t15-,16-/m0/s1
• InChIKey: ZHNWWKVVMJLGMQ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255356
• PubChem CID: 16394709

CALCULATED PROPERTIES

• Acid pKa: 3.7540243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7321641
• LogD (pH = 7.4): -2.2684293
• Log P: 1.0144812
• Molar Refractivity: 117.443 cm^3
• Polarizability: 45.96053 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds