4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid

C14H19ClN2O3S — CID 103251048

IUPAC4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid
SMILESCSCC(C)CNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O3S/c1-9(8-21-2)6-16-7-13(18)17-12-5-10(14(19)20)3-4-11(12)15/h3-5,9,16H,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUSPZVBNXLXERIL-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.57
Rot. Bonds8

About 4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid

4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid (PubChem CID 103251048) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid
PubChem CID103251048
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid
SMILESCSCC(C)CNCC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O3S/c1-9(8-21-2)6-16-7-13(18)17-12-5-10(14(19)20)3-4-11(12)15/h3-5,9,16H,6-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUSPZVBNXLXERIL-UHFFFAOYSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]acetyl]amino]-4-chlorobenzoic acid
CID 106178119
4-chloro-3-[[2-[(2-hydroxy-2-methylpropyl)amino]acetyl]amino]benzoic acid
CID 103253128
3-[[2-(tert-butylamino)acetyl]amino]-4-chlorobenzoic acid
CID 79256869
4-chloro-3-[[2-(4-methylpentan-2-ylamino)acetyl]amino]benzoic acid
CID 103237649
4-chloro-3-[[2-(pentan-3-ylamino)acetyl]amino]benzoic acid
CID 103231105
4-chloro-3-[[2-(2-ethoxyethylamino)acetyl]amino]benzoic acid
CID 103230103
4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
CID 103235957
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317
4-chloro-3-[[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 66104139
N-(2,5-dichlorophenyl)-2-(2-methylpropylamino)acetamide
CID 108993299
4-chloro-3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62838559
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid (CID 103251048) is 4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid is CSCC(C)CNCC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid?
The InChIKey is USPZVBNXLXERIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-9(8-21-2)6-16-7-13(18)17-12-5-10(14(19)20)3-4-11(12)15/h3-5,9,16H,6-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid?
4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid has a molecular weight of 330.84 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-[(2-methyl-3-methylsulfanylpropyl)amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 103251048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).