3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid

C25H24N2O5S — CID 18905739

IUPAC3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H24N2O5S/c1-2-22(24(29)27-18-9-6-8-17(14-18)25(30)31)33-21-13-7-10-19(15-21)26-23(28)16-32-20-11-4-3-5-12-20/h3-15,22H,2,16H2,1H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyOKWCRRCCRNPXDQ-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.91
Rot. Bonds10

About 3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid

3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid (PubChem CID 18905739) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
PubChem CID18905739
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C25H24N2O5S/c1-2-22(24(29)27-18-9-6-8-17(14-18)25(30)31)33-21-13-7-10-19(15-21)26-23(28)16-32-20-11-4-3-5-12-20/h3-15,22H,2,16H2,1H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyOKWCRRCCRNPXDQ-UHFFFAOYSA-N
XLogP4.91
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid with MolForge

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Related Compounds

ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18905713
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
CID 18905709
N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906022
methyl 2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910891
N-naphthalen-2-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906004
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
N-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907461
ethyl 2-[2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 19298634
ethyl 6-acetyl-2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18910910
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
CID 18910885
4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18906025
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906002

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
The IUPAC name of 3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid (CID 18905739) is 3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid is CCC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
The InChIKey is OKWCRRCCRNPXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-2-22(24(29)27-18-9-6-8-17(14-18)25(30)31)33-21-13-7-10-19(15-21)26-23(28)16-32-20-11-4-3-5-12-20/h3-15,22H,2,16H2,1H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid?
3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid has a molecular weight of 464.54 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid is sourced from PubChem (CID 18905739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).