2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid

C7H9Cl2NO3S — CID 71333289

IUPAC2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC(Cl)=CCl)C(=O)O
InChIInChI=1S/C7H9Cl2NO3S/c1-4(11)10-5(7(12)13)3-14-6(9)2-8/h2,5H,3H2,1H3,(H,10,11)(H,12,13)
InChIKeyLPPJGTSPIBSYQO-UHFFFAOYSA-N
MW258.13 g/mol
LogP1.59
Rot. Bonds5

About 2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid

2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid (PubChem CID 71333289) has the molecular formula C7H9Cl2NO3S and a molecular weight of 258.13 g/mol. Its IUPAC name is 2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid
PubChem CID71333289
Molecular FormulaC7H9Cl2NO3S
Molecular Weight258.13 g/mol
Exact Mass256.97
IUPAC Name2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC(Cl)=CCl)C(=O)O
InChIInChI=1S/C7H9Cl2NO3S/c1-4(11)10-5(7(12)13)3-14-6(9)2-8/h2,5H,3H2,1H3,(H,10,11)(H,12,13)
InChIKeyLPPJGTSPIBSYQO-UHFFFAOYSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
CID 57304423
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
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(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid (CID 71333289) is 2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid is CC(=O)NC(CSC(Cl)=CCl)C(=O)O.
What is the InChIKey of 2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid?
The InChIKey is LPPJGTSPIBSYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2NO3S/c1-4(11)10-5(7(12)13)3-14-6(9)2-8/h2,5H,3H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid?
2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid has a molecular weight of 258.13 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1,2-dichloroethenylsulfanyl)propanoic acid is sourced from PubChem (CID 71333289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).