(2S)-2-{[(benzyloxy)carbonyl]amino}-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid

• ChemBase ID: 287555
• Molecular Formular: C21H20N2O6
• Molecular Mass: 396.3933
• Monoisotopic Mass: 396.13213637
• SMILES: O=C(O)[C@@H](NC(=O)OCc1ccccc1)CCCN1C(=O)c2c(cccc2)C1=O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCN1C(=O)c2c(C1=O)cccc2)OCc1ccccc1
• InChI: InChI=1S/C21H20N2O6/c24-18-15-9-4-5-10-16(15)19(25)23(18)12-6-11-17(20(26)27)22-21(28)29-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2,(H,22,28)(H,26,27)/t17-/m0/s1
• InChIKey: QCLYZAIZBKHBFT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
• Synonyms: (S)-2-(((Benzyloxy)carbonyl)amino)-5-(1,3-dioxoisoindolin-2-yl)pentanoic acid

Database IDs

• CAS Number: 7767-00-2
• MDL Number: MFCD00191142
• PubChem SID: 180673086
• PubChem CID: 15752953

CALCULATED PROPERTIES

• Acid pKa: 3.3249092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39079714
• LogD (pH = 7.4): -0.87071687
• Log P: 2.5499883
• Molar Refractivity: 103.1812 cm^3
• Polarizability: 39.108707 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%