(2S)-2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-3-methylbutanoic acid

• ChemBase ID: 59782
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: C1(C(=O)N[C@H](C(=O)O)C(C)C)Oc2c(OC1)cccc2
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C14H17NO5/c1-8(2)12(14(17)18)15-13(16)11-7-19-9-5-3-4-6-10(9)20-11/h3-6,8,11-12H,7H2,1-2H3,(H,15,16)(H,17,18)/t11?,12-/m0/s1
• InChIKey: KBPKRXAQQHHLFI-KIYNQFGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-2-ylformamido)-3-methylbutanoic acid
• Synonyms: N-(2,3-Dihydro-1,4-benzodioxin-2-ylcarbonyl)-L-valine

Database IDs

• MDL Number: MFCD18064671
• PubChem SID: 162064545
• PubChem CID: 51342244

CALCULATED PROPERTIES

• Acid pKa: 3.4792817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4842899
• LogD (pH = 7.4): -1.8541788
• Log P: 1.5272942
• Molar Refractivity: 69.1383 cm^3
• Polarizability: 27.48515 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false