2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid

C12H14ClNO3S — CID 43092152

IUPAC2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3S/c1-14(8-12(16)17)11(15)6-7-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyJQKCOSQCXPQAGO-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.37
Rot. Bonds6

About 2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid

2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid (PubChem CID 43092152) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
PubChem CID43092152
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO3S/c1-14(8-12(16)17)11(15)6-7-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyJQKCOSQCXPQAGO-UHFFFAOYSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-(2-hydroxypropyl)-N-methylpropanamide
CID 62334608
2-[3-(4-chlorophenyl)sulfanylpropanoyl-(2-methylpropyl)amino]acetic acid
CID 63072580
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate
CID 43407471
2-[4-(4-chlorophenyl)sulfanylbutanoyl-cyclopropylamino]acetic acid
CID 60826867
3-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 9438269
2-[carboxymethyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 63650372
N-(1-aminopropan-2-yl)-3-(4-chlorophenyl)sulfanyl-N-methylpropanamide
CID 119582831
N-[(4-chlorophenyl)methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
CID 46233830
3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid
CID 119232616
4-(4-chlorophenyl)sulfanyl-N-methyl-N-propan-2-ylbutanamide
CID 78843977
N-(2-hydroxypropyl)-N-methyl-3-phenylsulfanylpropanamide
CID 62335552
2-[3-(2-bromo-4-chlorophenoxy)propanoyl-methylamino]acetic acid
CID 119346356

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid (CID 43092152) is 2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid?
The InChIKey is JQKCOSQCXPQAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-14(8-12(16)17)11(15)6-7-18-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid?
2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid has a molecular weight of 287.77 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid is sourced from PubChem (CID 43092152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).