methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate

C14H16ClNO4S — CID 66115353

IUPACmethyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSCC(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4S/c1-9(14(19)20-2)7-21-8-12(17)16-13(18)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,17,18)
InChIKeyCONNBIUUBJBBJE-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.14
Rot. Bonds6

About methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate

methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate (PubChem CID 66115353) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate
PubChem CID66115353
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Namemethyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSCC(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4S/c1-9(14(19)20-2)7-21-8-12(17)16-13(18)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,17,18)
InChIKeyCONNBIUUBJBBJE-UHFFFAOYSA-N
XLogP2.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 107771216
3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091583
4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66139273
methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate
CID 66115350
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
4-chloro-N-propan-2-ylbenzamide
CID 24045
N-[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]-4-chlorobenzamide
CID 43299698
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-methylpropanoate
CID 7782405
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoate
CID 43407113
(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
CID 27058985

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate (CID 66115353) is methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate is COC(=O)C(C)CSCC(=O)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate?
The InChIKey is CONNBIUUBJBBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-9(14(19)20-2)7-21-8-12(17)16-13(18)10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate?
methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate has a molecular weight of 329.81 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66115353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).