3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid

C13H16ClNO4S — CID 106107383

IUPAC3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)C(C)Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-8(20-10-5-3-9(14)4-6-10)12(16)15-7-11(19-2)13(17)18/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOLVXPGJHMJWAHA-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.04
Rot. Bonds7

About 3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid

3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid (PubChem CID 106107383) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid
PubChem CID106107383
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)C(C)Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO4S/c1-8(20-10-5-3-9(14)4-6-10)12(16)15-7-11(19-2)13(17)18/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOLVXPGJHMJWAHA-UHFFFAOYSA-N
XLogP2.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid
CID 106107784
4-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
CID 80538017
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2-phenoxyethyl)propanamide
CID 27758314
2-(4-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60701143
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 2279323
2-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethoxy)propyl]propanamide
CID 134029703
(2R)-2-(4-chlorophenyl)sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]propanamide
CID 92540065
(2R)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 99999523
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 6546874
2-(4-chlorophenyl)sulfanyl-N-[2-(N-methylanilino)ethyl]propanamide
CID 132652946
2-(4-chlorophenyl)sulfanyl-N-(4-hydroxypentyl)propanamide
CID 107299870
2-(4-chlorophenyl)sulfanyl-N-(2-methoxyethoxy)propanamide
CID 79676327

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid (CID 106107383) is 3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid is COC(CNC(=O)C(C)Sc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid?
The InChIKey is OLVXPGJHMJWAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8(20-10-5-3-9(14)4-6-10)12(16)15-7-11(19-2)13(17)18/h3-6,8,11H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid?
3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106107383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).