4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid

C31H34ClN3O7 — CID 69352843

About 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid

4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid (PubChem CID 69352843) has the molecular formula C31H34ClN3O7 and a molecular weight of 596.08 g/mol. Its IUPAC name is 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid.

Molecular Properties

• Compound Name: 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid
• PubChem CID: 69352843
• Molecular Formula: C31H34ClN3O7
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.21
• IUPAC Name: 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid
• SMILES: CC(=O)Nc1ccc(C(=O)N(CCCC(=O)O)c2ccc(Cl)cc2Oc2cccc(CNC(=O)OC(C)(C)C)c2)cc1
• InChI: InChI=1S/C31H34ClN3O7/c1-20(36)34-24-13-10-22(11-14-24)29(39)35(16-6-9-28(37)38)26-15-12-23(32)18-27(26)41-25-8-5-7-21(17-25)19-33-30(40)42-31(2,3)4/h5,7-8,10-15,17-18H,6,9,16,19H2,1-4H3,(H,33,40)(H,34,36)(H,37,38)
• InChIKey: AWGVXPSWTQMQPS-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid?

The IUPAC name of 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid (CID 69352843) is 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid.

What is the SMILES notation for 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid?

The canonical SMILES for 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid is CC(=O)Nc1ccc(C(=O)N(CCCC(=O)O)c2ccc(Cl)cc2Oc2cccc(CNC(=O)OC(C)(C)C)c2)cc1.

What is the InChIKey of 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid?

The InChIKey is AWGVXPSWTQMQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O7/c1-20(36)34-24-13-10-22(11-14-24)29(39)35(16-6-9-28(37)38)26-15-12-23(32)18-27(26)41-25-8-5-7-21(17-25)19-33-30(40)42-31(2,3)4/h5,7-8,10-15,17-18H,6,9,16,19H2,1-4H3,(H,33,40)(H,34,36)(H,37,38).

What are the key properties of 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid?

4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid has a molecular weight of 596.08 g/mol, XLogP of 6.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid is sourced from PubChem (CID 69352843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).