5-{[(2S,4R)-4-amino-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase ID: 698427
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1cc(C(=O)O)c(cc1)O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)C(=O)O)O)N
• InChI: InChI=1S/C15H21N3O4/c1-2-17-14(20)12-6-10(16)8-18(12)7-9-3-4-13(19)11(5-9)15(21)22/h3-5,10,12,19H,2,6-8,16H2,1H3,(H,17,20)(H,21,22)/t10-,12+/m1/s1
• InChIKey: SDTJAPKKJAEPLW-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2S,4R)-4-amino-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-{[(2S,4R)-4-amino-2-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-2-hydroxybenzoic acid
• Synonyms: 5-({(2S,4R)-4-amino-2-[(ethylamino)carbonyl]pyrrolidin-1-yl}methyl)-2-hydroxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2532694
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.817884
• LogD (pH = 7.4): -1.7361393
• Log P: -1.7353396
• Molar Refractivity: 81.6516 cm^3
• Polarizability: 31.559156 Å^3
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -1.16
• LOG S: -1.18
• Polar Surface Area: 115.89 Å^2
• Rotatable Bonds: 5