3-hydroxy-2-{[4-(3-methylbutoxy)phenyl]formamido}propanoic acid

• ChemBase ID: 13063
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: c1c(ccc(c1)C(=O)NC(C(=O)O)CO)OCCC(C)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)c1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C15H21NO5/c1-10(2)7-8-21-12-5-3-11(4-6-12)14(18)16-13(9-17)15(19)20/h3-6,10,13,17H,7-9H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: ZWTAAMADYGOLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-{[4-(3-methylbutoxy)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-hydroxy-2-{[4-(3-methylbutoxy)phenyl]formamido}propanoic acid
• Synonyms: 3-Hydroxy-2-[4-(3-methyl-butoxy)-benzoylamino]-propionic acid

Database IDs

• MDL Number: MFCD00699953
• PubChem SID: 160976370
• PubChem CID: 3146270

CALCULATED PROPERTIES

• Acid pKa: 3.0803308
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8882192
• LogD (pH = 7.4): -1.9636006
• Log P: 1.5006466
• Molar Refractivity: 77.0407 cm^3
• Polarizability: 29.76217 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false