(2S)-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid

• ChemBase ID: 212347
• Molecular Formular: C21H35N3O6
• Molecular Mass: 425.5191
• Monoisotopic Mass: 425.25258586
• SMILES: C(=O)(N1[C@H](C(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C(=O)O)C)CC2)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H35N3O6/c1-13(19(27)28)23-17(25)15-9-7-14(8-10-15)12-22-18(26)16-6-5-11-24(16)20(29)30-21(2,3)4/h13-16H,5-12H2,1-4H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15-,16-/m0/s1
• InChIKey: QAWUZTZYTDHJPF-VGWMRTNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(1r,4r)-4-({[(2S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid

Database IDs

• PubChem SID: 164268257
• PubChem CID: 7094857

CALCULATED PROPERTIES

• Acid pKa: 4.076011
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.033380765
• LogD (pH = 7.4): -1.7105812
• Log P: 1.4032938
• Molar Refractivity: 109.0606 cm^3
• Polarizability: 42.895878 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds