2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid

C11H11Cl2NO3S — CID 110189851

IUPAC2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid
SMILESCSCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl2NO3S/c1-18-5-9(11(16)17)14-10(15)7-3-2-6(12)4-8(7)13/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyKXMVWJVZEOPRSR-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.54
Rot. Bonds5

About 2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid

2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid (PubChem CID 110189851) has the molecular formula C11H11Cl2NO3S and a molecular weight of 308.19 g/mol. Its IUPAC name is 2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid
PubChem CID110189851
Molecular FormulaC11H11Cl2NO3S
Molecular Weight308.19 g/mol
Exact Mass306.98
IUPAC Name2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid
SMILESCSCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl2NO3S/c1-18-5-9(11(16)17)14-10(15)7-3-2-6(12)4-8(7)13/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyKXMVWJVZEOPRSR-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
3-(3-amino-3-oxopropyl)sulfanyl-2-[(2,4-dichlorobenzoyl)amino]propanoic acid
CID 110189772
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
2-[(2,4-dichlorobenzoyl)amino]propanedioic acid
CID 68576201
3-[(2,4-dichlorobenzoyl)amino]-2-methylpropanoic acid
CID 62676717
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2,4-dichloro-N-pentan-3-ylbenzamide
CID 884996
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 40804285
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
2-[(2,5-dichlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 43184020

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid?
The IUPAC name of 2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid (CID 110189851) is 2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid?
The canonical SMILES for 2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid is CSCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid?
The InChIKey is KXMVWJVZEOPRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3S/c1-18-5-9(11(16)17)14-10(15)7-3-2-6(12)4-8(7)13/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid?
2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid has a molecular weight of 308.19 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 110189851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).