2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid

C7H8Cl3NO3S — CID 166761288

IUPAC2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N(C(Cl)=C(Cl)Cl)C(CS)C(=O)O
InChIInChI=1S/C7H8Cl3NO3S/c1-3(12)11(6(10)5(8)9)4(2-15)7(13)14/h4,15H,2H2,1H3,(H,13,14)
InChIKeySWAMWXLZICQAKV-UHFFFAOYSA-N
MW292.57 g/mol
LogP2.06
Rot. Bonds4

About 2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid

2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid (PubChem CID 166761288) has the molecular formula C7H8Cl3NO3S and a molecular weight of 292.57 g/mol. Its IUPAC name is 2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid
PubChem CID166761288
Molecular FormulaC7H8Cl3NO3S
Molecular Weight292.57 g/mol
Exact Mass290.93
IUPAC Name2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid
SMILESCC(=O)N(C(Cl)=C(Cl)Cl)C(CS)C(=O)O
InChIInChI=1S/C7H8Cl3NO3S/c1-3(12)11(6(10)5(8)9)4(2-15)7(13)14/h4,15H,2H2,1H3,(H,13,14)
InChIKeySWAMWXLZICQAKV-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.57
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[acetyl(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 175074157
2-[bis(2-aminopropanoyl)amino]-3-sulfanylpropanoic acid
CID 87411816
(2R)-2-(dimethylamino)-3-sulfanylpropanoic acid;dihydrochloride
CID 88518958
2-[bis(sulfanyl)amino]-3-sulfanylpropanoic acid
CID 87509294
(2R)-2-[acetyl(1-adamantyl)amino]-3-sulfanylpropanoic acid
CID 87754326
(2R)-2-[silyl(sulfido)amino]-3-sulfanylpropanoic acid
CID 131739546
2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid
CID 87746607
2-[bis(sulfanylmethyl)amino]butanoic acid
CID 101497957
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid
CID 175024501
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
sodium;(2R)-2-amino-3-sulfanylpropanoic acid;acetate
CID 167600455

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid (CID 166761288) is 2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid is CC(=O)N(C(Cl)=C(Cl)Cl)C(CS)C(=O)O.
What is the InChIKey of 2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is SWAMWXLZICQAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl3NO3S/c1-3(12)11(6(10)5(8)9)4(2-15)7(13)14/h4,15H,2H2,1H3,(H,13,14).
What are the key properties of 2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid?
2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 292.57 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(1,2,2-trichloroethenyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 166761288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).