2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid

C12H13Cl2NO3S — CID 114212535

IUPAC2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
SMILESO=C(Cc1ccc(Cl)cc1Cl)NC(CCS)C(=O)O
InChIInChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(9(14)6-8)5-11(16)15-10(3-4-19)12(17)18/h1-2,6,10,19H,3-5H2,(H,15,16)(H,17,18)
InChIKeyJZTOPLHEDFFUAB-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.43
Rot. Bonds6

About 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid

2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid (PubChem CID 114212535) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
PubChem CID114212535
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
SMILESO=C(Cc1ccc(Cl)cc1Cl)NC(CCS)C(=O)O
InChIInChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(9(14)6-8)5-11(16)15-10(3-4-19)12(17)18/h1-2,6,10,19H,3-5H2,(H,15,16)(H,17,18)
InChIKeyJZTOPLHEDFFUAB-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.43
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-(2,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 43630804
(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
CID 61142148
2-[[2-(2,4-difluorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212527
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 62675142
4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 80538312
2-[3-(2-chlorophenyl)propanoylamino]-4-sulfanylbutanoic acid
CID 114212483
(2S)-3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-hydroxypropanoic acid
CID 114006523
2-(2,4-dichlorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 43418876
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-hydroxypropanoate
CID 43405682
2-(2,4-dichlorophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103750934
2-(2,4-dichlorophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)acetamide
CID 115734976
(4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid
CID 177371450

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid (CID 114212535) is 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid is O=C(Cc1ccc(Cl)cc1Cl)NC(CCS)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid?
The InChIKey is JZTOPLHEDFFUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(9(14)6-8)5-11(16)15-10(3-4-19)12(17)18/h1-2,6,10,19H,3-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid?
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid has a molecular weight of 322.21 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 114212535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).