4-{[(2S,4R)-4-cyclobutaneamido-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase ID: 585654
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCC2)C1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)C(=O)O)NC(=O)C1CCC1
• InChI: InChI=1S/C20H27N3O4/c1-2-21-19(25)17-10-16(22-18(24)14-4-3-5-14)12-23(17)11-13-6-8-15(9-7-13)20(26)27/h6-9,14,16-17H,2-5,10-12H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t16-,17+/m1/s1
• InChIKey: SWZXTZBZXNKZIB-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S,4R)-4-cyclobutaneamido-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(2S,4R)-4-cyclobutaneamido-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}benzoic acid
• Synonyms: 4-({(2S,4R)-4-[(cyclobutylcarbonyl)amino]-2-[(ethylamino)carbonyl]pyrrolidin-1-yl}methyl)benzoic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.682041
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2396201
• LogD (pH = 7.4): -1.7742921
• Log P: -1.2398183
• Molar Refractivity: 101.1147 cm^3
• Polarizability: 39.103817 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.47
• LOG S: -2.32
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7