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

C12H13Cl2NO3S — CID 16773416

IUPAC2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO3S/c1-12(2,19)9(11(17)18)15-10(16)7-4-3-6(13)5-8(7)14/h3-5,9,19H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBNSLFBBDNPAHEB-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.88
Rot. Bonds4

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

2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 16773416) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID16773416
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO3S/c1-12(2,19)9(11(17)18)15-10(16)7-4-3-6(13)5-8(7)14/h3-5,9,19H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBNSLFBBDNPAHEB-UHFFFAOYSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dichlorobenzoyl)amino]propanedioic acid
CID 68576201
2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43805447
2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid
CID 110189851
2,4-dichloro-N-pentan-3-ylbenzamide
CID 884996
(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926607
3-[(2,4-dichlorobenzoyl)amino]-2-methylpropanoic acid
CID 62676717
3-[(2,4-dichlorobenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261533
2,4-dichloro-N-(4-chlorobutan-2-yl)benzamide
CID 83178224
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
(2R)-2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 106500408
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
2,4-dichloro-N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 99951194

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid (CID 16773416) is 2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is BNSLFBBDNPAHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c1-12(2,19)9(11(17)18)15-10(16)7-4-3-6(13)5-8(7)14/h3-5,9,19H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid?
2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 322.21 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 16773416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).