3-methyl-2-[(4-nitro-1H-pyrrol-2-yl)formamido]butanoic acid

• ChemBase ID: 262032
• Molecular Formular: C10H13N3O5
• Molecular Mass: 255.22732
• Monoisotopic Mass: 255.08552053
• SMILES: c1([N+](=O)[O-])cc(C(=O)NC(C(=O)O)C(C)C)[nH]c1
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1[nH]cc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H13N3O5/c1-5(2)8(10(15)16)12-9(14)7-3-6(4-11-7)13(17)18/h3-5,8,11H,1-2H3,(H,12,14)(H,15,16)
• InChIKey: VTOOZACHJZMCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(4-nitro-1H-pyrrol-2-yl)formamido]butanoic acid
• IUPAC Traditional name: 3-methyl-2-[(4-nitro-1H-pyrrol-2-yl)formamido]butanoic acid
• Synonyms: 3-methyl-2-[(4-nitro-1H-pyrrol-2-yl)formamido]butanoic acid

Database IDs

• MDL Number: MFCD09052602
• PubChem SID: 164317942
• PubChem CID: 16780099

CALCULATED PROPERTIES

• Acid pKa: 3.00412
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5372626
• LogD (pH = 7.4): -2.5602615
• Log P: 0.9216744
• Molar Refractivity: 61.5682 cm^3
• Polarizability: 22.701195 Å^3
• Polar Surface Area: 128.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%