4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid

C30H26N2O5S — CID 18897250

IUPAC4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1
InChIInChI=1S/C30H26N2O5S/c33-27(18-19-28(34)35)31-23-10-7-13-26(20-23)38-29(21-8-3-1-4-9-21)30(36)32-22-14-16-25(17-15-22)37-24-11-5-2-6-12-24/h1-17,20,29H,18-19H2,(H,31,33)(H,32,36)(H,34,35)
InChIKeyLLCIQOVMQYWYBS-UHFFFAOYSA-N
MW526.61 g/mol
LogP6.75
Rot. Bonds11

About 4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid

4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid (PubChem CID 18897250) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid
PubChem CID18897250
Molecular FormulaC30H26N2O5S
Molecular Weight526.61 g/mol
Exact Mass526.16
IUPAC Name4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1
InChIInChI=1S/C30H26N2O5S/c33-27(18-19-28(34)35)31-23-10-7-13-26(20-23)38-29(21-8-3-1-4-9-21)30(36)32-22-14-16-25(17-15-22)37-24-11-5-2-6-12-24/h1-17,20,29H,18-19H2,(H,31,33)(H,32,36)(H,34,35)
InChIKeyLLCIQOVMQYWYBS-UHFFFAOYSA-N
XLogP6.75
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[2-(4-ethoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897229
5-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18897265
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
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782
N-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904654
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907524
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222
4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897213
4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896674
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
4-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786434

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid?
The IUPAC name of 4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid (CID 18897250) is 4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid is O=C(O)CCC(=O)Nc1cccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)c1.
What is the InChIKey of 4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid?
The InChIKey is LLCIQOVMQYWYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5S/c33-27(18-19-28(34)35)31-23-10-7-13-26(20-23)38-29(21-8-3-1-4-9-21)30(36)32-22-14-16-25(17-15-22)37-24-11-5-2-6-12-24/h1-17,20,29H,18-19H2,(H,31,33)(H,32,36)(H,34,35).
What are the key properties of 4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid?
4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid has a molecular weight of 526.61 g/mol, XLogP of 6.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]butanoic acid is sourced from PubChem (CID 18897250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).