3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid

C14H16ClNO4S — CID 119362317

IUPAC3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CSCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4S/c1-16(7-6-14(19)20)13(18)9-21-8-12(17)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyZCWMQSFPNDFTOC-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.19
Rot. Bonds8

About 3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid

3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid (PubChem CID 119362317) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid
PubChem CID119362317
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CSCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4S/c1-16(7-6-14(19)20)13(18)9-21-8-12(17)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyZCWMQSFPNDFTOC-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide
CID 167904904
3-[4-(4-chlorophenyl)butanoyl-methylamino]propanoic acid
CID 82224338
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid
CID 119362286
3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid
CID 115731280
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]propanoic acid
CID 61006968
3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid
CID 119233245
ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate
CID 10827391
3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 60989313
(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
CID 27058985
3-[methyl-[2-(4-propanoylphenoxy)acetyl]amino]propanoic acid
CID 75405754
N-(2-amino-2-methylpropyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetamide;hydrochloride
CID 119033350

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid (CID 119362317) is 3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CSCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid?
The InChIKey is ZCWMQSFPNDFTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-16(7-6-14(19)20)13(18)9-21-8-12(17)10-2-4-11(15)5-3-10/h2-5H,6-9H2,1H3,(H,19,20).
What are the key properties of 3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid?
3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid has a molecular weight of 329.81 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).