(2S)-2-(2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetamido)-3-methylbutanoic acid

• ChemBase ID: 222948
• Molecular Formular: C22H28N2O7
• Molecular Mass: 432.46692
• Monoisotopic Mass: 432.18965125
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H28N2O7/c1-13(2)20(21(28)29)23-19(27)12-30-15-4-5-16-17(26)11-22(31-18(16)10-15)6-8-24(9-7-22)14(3)25/h4-5,10,13,20H,6-9,11-12H2,1-3H3,(H,23,27)(H,28,29)/t20-/m0/s1
• InChIKey: IXVVXZNKMSZAKG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164278858
• PubChem CID: 45490591

CALCULATED PROPERTIES

• Acid pKa: 3.2474098
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.072442
• LogD (pH = 7.4): -3.2764251
• Log P: 0.16032128
• Molar Refractivity: 109.517 cm^3
• Polarizability: 42.791443 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds