2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)acetic acid

• ChemBase ID: 201854
• Molecular Formular: C18H29N3O6
• Molecular Mass: 383.43936
• Monoisotopic Mass: 383.20563566
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)NCC(=O)O)CC2)CCC1
• Canonical SMILES: OC(=O)CNC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H29N3O6/c1-18(2,3)27-17(26)21-8-4-5-13(21)16(25)20-9-6-12(7-10-20)15(24)19-11-14(22)23/h12-13H,4-11H2,1-3H3,(H,19,24)(H,22,23)/t13-/m0/s1
• InChIKey: HEZAAVUFAKPLEV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257764
• PubChem CID: 6351650

CALCULATED PROPERTIES

• Acid pKa: 3.6973376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.007102
• LogD (pH = 7.4): -3.51226
• Log P: -0.20571142
• Molar Refractivity: 95.8604 cm^3
• Polarizability: 37.418144 Å^3
• Polar Surface Area: 116.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds