4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

C27H26N2O6S — CID 18897229

IUPAC4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)CCC(=O)O)c2)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O6S/c1-2-35-27(34)19-11-13-20(14-12-19)29-26(33)25(18-7-4-3-5-8-18)36-22-10-6-9-21(17-22)28-23(30)15-16-24(31)32/h3-14,17,25H,2,15-16H2,1H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyLPBSISZGVUHQBZ-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.14
Rot. Bonds11

About 4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18897229) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is 4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
PubChem CID18897229
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Name4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
SMILESCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)CCC(=O)O)c2)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O6S/c1-2-35-27(34)19-11-13-20(14-12-19)29-26(33)25(18-7-4-3-5-8-18)36-22-10-6-9-21(17-22)28-23(30)15-16-24(31)32/h3-14,17,25H,2,15-16H2,1H3,(H,28,30)(H,29,33)(H,31,32)
InChIKeyLPBSISZGVUHQBZ-UHFFFAOYSA-N
XLogP5.14
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid with MolForge

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Related Compounds

ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18903193
4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid
CID 18897250
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782
5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18897265
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901747
4-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897269
4-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897201
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19307282
ethyl 4-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18907297
(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896979
ethyl 4-[[2-[3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19306130

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid (CID 18897229) is 4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is CCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)CCC(=O)O)c2)c2ccccc2)cc1.
What is the InChIKey of 4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
The InChIKey is LPBSISZGVUHQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-2-35-27(34)19-11-13-20(14-12-19)29-26(33)25(18-7-4-3-5-8-18)36-22-10-6-9-21(17-22)28-23(30)15-16-24(31)32/h3-14,17,25H,2,15-16H2,1H3,(H,28,30)(H,29,33)(H,31,32).
What are the key properties of 4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid?
4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 506.58 g/mol, XLogP of 5.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18897229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).