2-(2-{[4-(3-methylbutoxy)phenyl]formamido}acetamido)acetic acid

• ChemBase ID: 183608
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: C(=O)(NCC(=O)NCC(=O)O)c1ccc(cc1)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)C(=O)NCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C16H22N2O5/c1-11(2)7-8-23-13-5-3-12(4-6-13)16(22)18-9-14(19)17-10-15(20)21/h3-6,11H,7-10H2,1-2H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: XSOFYXNQYLIRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(3-methylbutoxy)phenyl]formamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{[4-(3-methylbutoxy)phenyl]formamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164239518
• PubChem CID: 1770933

CALCULATED PROPERTIES

• Acid pKa: 3.2820969
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3263324
• LogD (pH = 7.4): -2.556324
• Log P: 0.8735091
• Molar Refractivity: 83.8066 cm^3
• Polarizability: 32.208523 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds