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

C13H16ClNO3S — CID 64916684

IUPAC3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCCC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-9(13(17)18)8-19-7-6-12(16)15-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQPNUQMPVPKFGCB-UHFFFAOYSA-N
MW301.79 g/mol
LogP3.12
Rot. Bonds7

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

3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid (PubChem CID 64916684) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
PubChem CID64916684
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSCCC(=O)Nc1ccccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-9(13(17)18)8-19-7-6-12(16)15-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQPNUQMPVPKFGCB-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[3-(2-chloroanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 107773489
2-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354169
N-(2-chlorophenyl)-3-phenylsulfanylpropanamide
CID 7965800
4-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-N-(2,6-dimethylphenyl)butanamide
CID 34503333
3-[3-(3-chloro-2-methylanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-2-methylphenyl)propanamide
CID 2168392
N-(2-chlorophenyl)hexanamide
CID 4644560
3-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62674288
N-(2-chlorophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 956628
(2R)-2-amino-3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanylpropanoic acid
CID 61142080
3-[[2-(2-chloroanilino)-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62852075
3-amino-N-(2-chlorophenyl)propanamide
CID 22692042
N-(2-chlorophenyl)octanamide
CID 2292983

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid (CID 64916684) is 3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid is CC(CSCCC(=O)Nc1ccccc1Cl)C(=O)O.
What is the InChIKey of 3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is QPNUQMPVPKFGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-9(13(17)18)8-19-7-6-12(16)15-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid?
3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 301.79 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroanilino)-3-oxopropyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 64916684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).