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

C12H13Cl2NO3S — CID 119225359

IUPAC2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CSCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO3S/c1-7(12(17)18)15-11(16)6-19-5-8-2-3-9(13)4-10(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyIWIYXSDNQJCTIJ-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.82
Rot. Bonds6

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

2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid (PubChem CID 119225359) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
PubChem CID119225359
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CSCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO3S/c1-7(12(17)18)15-11(16)6-19-5-8-2-3-9(13)4-10(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyIWIYXSDNQJCTIJ-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 134058084
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 99824619
2-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61183611
methyl 3-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 134026477
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(methylamino)propyl]acetamide
CID 119431045
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 134017055
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]acetamide
CID 56520301
N-butan-2-yl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 132667716
methyl 4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanoate
CID 134021321
6-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 119219944
4-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylbenzoic acid
CID 17342031

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid (CID 119225359) is 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid is CC(NC(=O)CSCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid?
The InChIKey is IWIYXSDNQJCTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c1-7(12(17)18)15-11(16)6-19-5-8-2-3-9(13)4-10(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid?
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid has a molecular weight of 322.21 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119225359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).