2-({2-[(2-carbamoylethyl)(propan-2-yl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 349290
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CCC(=O)N)C(C)C
• Canonical SMILES: NC(=O)CCN(C(=O)c1ccccc1NCC(=O)O)C(C)C
• InChI: InChI=1S/C15H21N3O4/c1-10(2)18(8-7-13(16)19)15(22)11-5-3-4-6-12(11)17-9-14(20)21/h3-6,10,17H,7-9H2,1-2H3,(H2,16,19)(H,20,21)
• InChIKey: BUPXAMJGMLRSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-carbamoylethyl)(propan-2-yl)carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({2-[(2-carbamoylethyl)(isopropyl)carbamoyl]phenyl}amino)acetic acid
• Synonyms: [(2-{[(3-amino-3-oxopropyl)(isopropyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.203587
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.76298803
• LogD (pH = 7.4): -2.4772048
• Log P: 0.5534361
• Molar Refractivity: 82.9818 cm^3
• Polarizability: 30.82277 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.4
• LOG S: -1.78
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 8