3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid

C11H11ClN2O4S — CID 114231235

IUPAC3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
SMILESNC(=O)CSCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H11ClN2O4S/c12-7-2-1-6(11(17)18)3-8(7)14-10(16)5-19-4-9(13)15/h1-3H,4-5H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyVYLGDOJPYSHHOK-UHFFFAOYSA-N
MW302.74 g/mol
LogP1.20
Rot. Bonds6

About 3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid

3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid (PubChem CID 114231235) has the molecular formula C11H11ClN2O4S and a molecular weight of 302.74 g/mol. Its IUPAC name is 3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
PubChem CID114231235
Molecular FormulaC11H11ClN2O4S
Molecular Weight302.74 g/mol
Exact Mass302.01
IUPAC Name3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid
SMILESNC(=O)CSCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H11ClN2O4S/c12-7-2-1-6(11(17)18)3-8(7)14-10(16)5-19-4-9(13)15/h1-3H,4-5H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyVYLGDOJPYSHHOK-UHFFFAOYSA-N
XLogP1.20
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic 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

4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid
CID 63118862
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 106178119
3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 103242980
4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 66104139
4-chloro-3-[(2-piperidin-1-ylacetyl)amino]benzoic acid
CID 43659203
3-[[2-(carboxymethylsulfanyl)acetyl]amino]-4-fluorobenzoic acid
CID 104569376
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
4-chloro-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]benzoic acid
CID 43659200
2-[2-(2-chloro-5-sulfamoylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569457
4-chloro-3-[[2-(2-prop-2-enylsulfanylethylamino)acetyl]amino]benzoic acid
CID 106429885

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid (CID 114231235) is 3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid is NC(=O)CSCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid?
The InChIKey is VYLGDOJPYSHHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4S/c12-7-2-1-6(11(17)18)3-8(7)14-10(16)5-19-4-9(13)15/h1-3H,4-5H2,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid?
3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid has a molecular weight of 302.74 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 114231235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).