3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid

C12H13Cl2NO4S — CID 106107365

IUPAC3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)CSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO4S/c1-19-9(12(17)18)5-15-11(16)6-20-10-4-7(13)2-3-8(10)14/h2-4,9H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyACCOYQWBVPZONY-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.30
Rot. Bonds7

About 3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid

3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid (PubChem CID 106107365) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid
PubChem CID106107365
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)CSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C12H13Cl2NO4S/c1-19-9(12(17)18)5-15-11(16)6-20-10-4-7(13)2-3-8(10)14/h2-4,9H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyACCOYQWBVPZONY-UHFFFAOYSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid with MolForge

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-N-[(2S)-2-hydroxypropyl]acetamide
CID 83029637
2-(2,5-dichlorophenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 7870470
2-(2,5-dichlorophenyl)sulfanyl-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103771516
2-(2,5-dichlorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 2536420
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109635
2-(2,5-dichlorophenyl)sulfanyl-N-[(E)-pent-3-enyl]acetamide
CID 115628169
(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822998
(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 107144440
2-(2,5-dichlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390208
3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid
CID 106107784
3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methoxypropanoic acid
CID 114144294

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid (CID 106107365) is 3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid is COC(CNC(=O)CSc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid?
The InChIKey is ACCOYQWBVPZONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-19-9(12(17)18)5-15-11(16)6-20-10-4-7(13)2-3-8(10)14/h2-4,9H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid?
3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid has a molecular weight of 338.21 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106107365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).