4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid

C22H26N2O4S — CID 22776337

IUPAC4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C22H26N2O4S/c1-4-5-6-20(25)23-17-9-11-18(12-10-17)29-15(3)21(26)24-19-13-16(22(27)28)8-7-14(19)2/h7-13,15H,4-6H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyUPETWLRQCFFYBS-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.94
Rot. Bonds9

About 4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid

4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 22776337) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID22776337
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C22H26N2O4S/c1-4-5-6-20(25)23-17-9-11-18(12-10-17)29-15(3)21(26)24-19-13-16(22(27)28)8-7-14(19)2/h7-13,15H,4-6H2,1-3H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyUPETWLRQCFFYBS-UHFFFAOYSA-N
XLogP4.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19631397
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19629753
4-chloro-3-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 18903001
4-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786253
N-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19631573
N-[4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22780210
3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 23096456
N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 23095264
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776672
4-[2-[4-(butanoylamino)phenyl]sulfanylpropanoylamino]benzamide
CID 19629813
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid (CID 22776337) is 4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid is CCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2cc(C(=O)O)ccc2C)cc1.
What is the InChIKey of 4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is UPETWLRQCFFYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-5-6-20(25)23-17-9-11-18(12-10-17)29-15(3)21(26)24-19-13-16(22(27)28)8-7-14(19)2/h7-13,15H,4-6H2,1-3H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid?
4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 414.53 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 22776337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).