(2R)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 203115
• Molecular Formular: C20H33N3O6S
• Molecular Mass: 443.55752
• Monoisotopic Mass: 443.20900679
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)O)CSC)CC2)CCC1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H33N3O6S/c1-20(2,3)29-19(28)23-9-5-6-15(23)17(25)22-10-7-13(8-11-22)16(24)21-14(12-30-4)18(26)27/h13-15H,5-12H2,1-4H3,(H,21,24)(H,26,27)/t14-,15-/m0/s1
• InChIKey: GSHBZIROFLLWJC-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-({1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164259025
• PubChem CID: 16400542

CALCULATED PROPERTIES

• Acid pKa: 3.7582207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9439563
• LogD (pH = 7.4): -2.4824646
• Log P: 0.79861397
• Molar Refractivity: 112.7316 cm^3
• Polarizability: 44.13339 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds