3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid

C27H28N2O6S — CID 18902868

IUPAC3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C27H28N2O6S/c1-5-24(26(31)29-21-13-18(27(32)33)10-9-16(21)2)36-20-8-6-7-19(15-20)28-25(30)17-11-12-22(34-3)23(14-17)35-4/h6-15,24H,5H2,1-4H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyRAOZXAHPXRIEKH-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.47
Rot. Bonds10

About 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid

3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid (PubChem CID 18902868) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid
PubChem CID18902868
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C27H28N2O6S/c1-5-24(26(31)29-21-13-18(27(32)33)10-9-16(21)2)36-20-8-6-7-19(15-20)28-25(30)17-11-12-22(34-3)23(14-17)35-4/h6-15,24H,5H2,1-4H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyRAOZXAHPXRIEKH-UHFFFAOYSA-N
XLogP5.47
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902823
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902852
4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903690
3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18902863
3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 21169935
N-[(E)-3-[3-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314111
ethyl 2-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909582
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18908005
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
2-[[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895715
4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18907044

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid (CID 18902868) is 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid is CCC(Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid?
The InChIKey is RAOZXAHPXRIEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-5-24(26(31)29-21-13-18(27(32)33)10-9-16(21)2)36-20-8-6-7-19(15-20)28-25(30)17-11-12-22(34-3)23(14-17)35-4/h6-15,24H,5H2,1-4H3,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid?
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid has a molecular weight of 508.60 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 18902868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).