2-({[(3-nitrophenyl)methyl]carbamoyl}amino)acetic acid

• ChemBase ID: 266904
• Molecular Formular: C10H11N3O5
• Molecular Mass: 253.21144
• Monoisotopic Mass: 253.06987047
• SMILES: [N+](=O)(c1cc(CNC(=O)NCC(=O)O)ccc1)[O-]
• Canonical SMILES: O=C(NCc1cccc(c1)[N+](=O)[O-])NCC(=O)O
• InChI: InChI=1S/C10H11N3O5/c14-9(15)6-12-10(16)11-5-7-2-1-3-8(4-7)13(17)18/h1-4H,5-6H2,(H,14,15)(H2,11,12,16)
• InChIKey: OCNZMRAHAMDZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3-nitrophenyl)methyl]carbamoyl}amino)acetic acid
• IUPAC Traditional name: ({[(3-nitrophenyl)methyl]carbamoyl}amino)acetic acid
• Synonyms: 2-({[(3-nitrophenyl)methyl]carbamoyl}amino)acetic acid

Database IDs

• MDL Number: MFCD09805900
• PubChem SID: 164322814
• PubChem CID: 18070239

CALCULATED PROPERTIES

• Acid pKa: 3.1022098
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1426246
• LogD (pH = 7.4): -3.2351663
• Log P: 0.22595888
• Molar Refractivity: 60.9579 cm^3
• Polarizability: 22.6167 Å^3
• Polar Surface Area: 124.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.827

Product Information

• Purity: 95%