3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid

C20H20N2O6S — CID 18897120

IUPAC3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C20H20N2O6S/c1-12-5-6-13(20(27)28)9-16(12)22-18(24)11-29-15-4-2-3-14(10-15)21-17(23)7-8-19(25)26/h2-6,9-10H,7-8,11H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyDPAVLRZUPFTXAL-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.23
Rot. Bonds9

About 3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid

3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (PubChem CID 18897120) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
PubChem CID18897120
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C20H20N2O6S/c1-12-5-6-13(20(27)28)9-16(12)22-18(24)11-29-15-4-2-3-14(10-15)21-17(23)7-8-19(25)26/h2-6,9-10H,7-8,11H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyDPAVLRZUPFTXAL-UHFFFAOYSA-N
XLogP3.23
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid with MolForge

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Related Compounds

4-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897066
4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906828
3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18907980
4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897062
4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896527
3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 19305733
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327
4-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786329
4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 28513538
2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895638
N-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18903036
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (CID 18897120) is 3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CSc1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The InChIKey is DPAVLRZUPFTXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-12-5-6-13(20(27)28)9-16(12)22-18(24)11-29-15-4-2-3-14(10-15)21-17(23)7-8-19(25)26/h2-6,9-10H,7-8,11H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 416.46 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 18897120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).