(2S)-2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 195246
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H18N2O5/c21-17(22)14(10-12-4-2-1-3-5-12)20-18(23)19-13-6-7-15-16(11-13)25-9-8-24-15/h1-7,11,14H,8-10H2,(H,21,22)(H2,19,20,23)/t14-/m0/s1
• InChIKey: MDAVYBMKURVDIW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164251156
• PubChem CID: 907123

CALCULATED PROPERTIES

• Acid pKa: 3.336187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.16883242
• LogD (pH = 7.4): -1.1008883
• Log P: 2.3172932
• Molar Refractivity: 90.6493 cm^3
• Polarizability: 34.486927 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds