2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid

C14H18ClNO3S — CID 105354169

IUPAC2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCCC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)20-8-7-12(17)16-11-6-4-3-5-10(11)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySXIMRRBUTVDQGA-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.51
Rot. Bonds7

About 2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid

2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105354169) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
PubChem CID105354169
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCCC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)20-8-7-12(17)16-11-6-4-3-5-10(11)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySXIMRRBUTVDQGA-UHFFFAOYSA-N
XLogP3.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-(3-Chloro-4-fluorophenylamino)-2-oxoethylthio)acetic acid
CID 710279
4-(2-Anilino-2-oxoethyl)sulfanylbutanoic acid
CID 1811563
Potassium 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 137633363
Potassium 2-[2-(3-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 137642473
S-{2-[(2-chlorophenyl)amino]-2-oxoethyl} thiocarbamate
CID 5345346
4-[(2-Chlorophenyl)amino]-4-oxobutanoic acid
CID 2046455
2-{[2-(2-Chloroanilino)-2-oxoethyl]-sulfanyl}acetic acid
CID 340722
2-({[(4-Chlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
CID 1133326
S-[3-acetylsulfanyl-8-(2-chloroanilino)-8-oxooctyl] ethanethioate
CID 46871005
Potassium 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 137655827
2-({[(3-Chlorophenyl)carbamoyl]methyl}sulfanyl)acetic acid
CID 853486
N-(2-chlorophenyl)-2-ethylbutanamide
CID 882191

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid (CID 105354169) is 2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCCC(=O)Nc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is SXIMRRBUTVDQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-9(2)13(14(18)19)20-8-7-12(17)16-11-6-4-3-5-10(11)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid?
2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 315.82 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105354169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).