2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid

C11H11Cl2NO3S — CID 140569269

IUPAC2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(CNC(CS)C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO3S/c12-6-1-2-7(8(13)3-6)10(15)4-14-9(5-18)11(16)17/h1-3,9,14,18H,4-5H2,(H,16,17)
InChIKeyQXEUXEOLTLVIIB-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.15
Rot. Bonds6

About 2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid

2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid (PubChem CID 140569269) has the molecular formula C11H11Cl2NO3S and a molecular weight of 308.19 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
PubChem CID140569269
Molecular FormulaC11H11Cl2NO3S
Molecular Weight308.19 g/mol
Exact Mass306.98
IUPAC Name2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(CNC(CS)C(=O)O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO3S/c12-6-1-2-7(8(13)3-6)10(15)4-14-9(5-18)11(16)17/h1-3,9,14,18H,4-5H2,(H,16,17)
InChIKeyQXEUXEOLTLVIIB-UHFFFAOYSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(butan-2-ylamino)-1-(2,4-dichlorophenyl)ethanone
CID 82101529
(2S)-2-[[2-(2-hydroxyphenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid
CID 87372879
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid
CID 22217276
3-[(2,4-dichlorobenzoyl)amino]-2-methylpropanoic acid
CID 62676717
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212535
2-[(2,4-dichlorobenzoyl)amino]-3-methylsulfanylpropanoic acid
CID 110189851
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
2-[(2,4-dichlorobenzoyl)amino]propanedioic acid
CID 68576201
(3R)-3-amino-4,4,4-trichloro-1-(2,4-dichlorophenyl)butan-1-one
CID 796782
N-[(2R)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2,4-dichlorobenzamide
CID 44572575
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid (CID 140569269) is 2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid is O=C(CNC(CS)C(=O)O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is QXEUXEOLTLVIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3S/c12-6-1-2-7(8(13)3-6)10(15)4-14-9(5-18)11(16)17/h1-3,9,14,18H,4-5H2,(H,16,17).
What are the key properties of 2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid?
2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 308.19 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 140569269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).