(2S)-2-[(2S)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]formamido}-4-methylpentanamido]propanoic acid

• ChemBase ID: 212465
• Molecular Formular: C22H29N3O7
• Molecular Mass: 447.48156
• Monoisotopic Mass: 447.20055028
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C)C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H29N3O7/c1-12(2)8-16(21(28)23-13(3)22(29)30)24-20(27)14-9-19(26)25(11-14)15-4-5-17-18(10-15)32-7-6-31-17/h4-5,10,12-14,16H,6-9,11H2,1-3H3,(H,23,28)(H,24,27)(H,29,30)/t13-,14?,16-/m0/s1
• InChIKey: UILUHTRFLKAGRC-SFIRGFGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]formamido}-4-methylpentanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]formamido}-4-methylpentanamido]propanoic acid

Database IDs

• PubChem SID: 164268375
• PubChem CID: 16404474

CALCULATED PROPERTIES

• Acid pKa: 3.9895964
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1445912
• LogD (pH = 7.4): -2.7901306
• Log P: 0.37488186
• Molar Refractivity: 112.2439 cm^3
• Polarizability: 43.958 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds