2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C30H31N3O8 — CID 23647191

IUPAC2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C30H31N3O8/c1-4-21-15-20(16-24(32-18(2)34)27(35)31-17-19-9-12-22(41-3)13-10-19)11-14-25(21)33(28(36)30(39)40)26-8-6-5-7-23(26)29(37)38/h5-15,24H,4,16-17H2,1-3H3,(H,31,35)(H,32,34)(H,37,38)(H,39,40)
InChIKeyBDYPBMLRCYCFPU-UHFFFAOYSA-N
MW561.59 g/mol
LogP3.07
Rot. Bonds11

About 2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 23647191) has the molecular formula C30H31N3O8 and a molecular weight of 561.59 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID23647191
Molecular FormulaC30H31N3O8
Molecular Weight561.59 g/mol
Exact Mass561.21
IUPAC Name2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C30H31N3O8/c1-4-21-15-20(16-24(32-18(2)34)27(35)31-17-19-9-12-22(41-3)13-10-19)11-14-25(21)33(28(36)30(39)40)26-8-6-5-7-23(26)29(37)38/h5-15,24H,4,16-17H2,1-3H3,(H,31,35)(H,32,34)(H,37,38)(H,39,40)
InChIKeyBDYPBMLRCYCFPU-UHFFFAOYSA-N
XLogP3.07
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 23647191) is 2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is BDYPBMLRCYCFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O8/c1-4-21-15-20(16-24(32-18(2)34)27(35)31-17-19-9-12-22(41-3)13-10-19)11-14-25(21)33(28(36)30(39)40)26-8-6-5-7-23(26)29(37)38/h5-15,24H,4,16-17H2,1-3H3,(H,31,35)(H,32,34)(H,37,38)(H,39,40).
What are the key properties of 2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 561.59 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 23647191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).