4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid

C12H13NO5S — CID 113427708

IUPAC4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C12H13NO5S/c1-7-4-8(12(17)18)2-3-9(7)13-10(14)5-19-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyOFSAZUSKAHUXBS-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.45
Rot. Bonds6

About 4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid

4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid (PubChem CID 113427708) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
PubChem CID113427708
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C12H13NO5S/c1-7-4-8(12(17)18)2-3-9(7)13-10(14)5-19-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyOFSAZUSKAHUXBS-UHFFFAOYSA-N
XLogP1.45
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-butylsulfanylacetyl)amino]-3-methylbenzoic acid
CID 43350956
3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
CID 104569376
4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid
CID 17342031
4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid
CID 120522305
2-[2-(5-bromo-2-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569112
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbenzoic acid
CID 60851394
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242191
3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid
CID 17341392

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid (CID 113427708) is 4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)CSCC(=O)O.
What is the InChIKey of 4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid?
The InChIKey is OFSAZUSKAHUXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-7-4-8(12(17)18)2-3-9(7)13-10(14)5-19-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid?
4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid has a molecular weight of 283.31 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(carboxymethylsulfanyl)acetyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 113427708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).