2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride

C14H17ClN2O5S — CID 126467892

IUPAC2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride
SMILESCOc1ccc(N2C(=O)CC(SCC(N)C(=O)O)C2=O)cc1.Cl
InChIInChI=1S/C14H16N2O5S.ClH/c1-21-9-4-2-8(3-5-9)16-12(17)6-11(13(16)18)22-7-10(15)14(19)20;/h2-5,10-11H,6-7,15H2,1H3,(H,19,20);1H
InChIKeyKCCUSAOMAIZCJH-UHFFFAOYSA-N
MW360.82 g/mol
LogP0.89
Rot. Bonds6

About 2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride

2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride (PubChem CID 126467892) has the molecular formula C14H17ClN2O5S and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride
PubChem CID126467892
Molecular FormulaC14H17ClN2O5S
Molecular Weight360.82 g/mol
Exact Mass360.05
IUPAC Name2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride
SMILESCOc1ccc(N2C(=O)CC(SCC(N)C(=O)O)C2=O)cc1.Cl
InChIInChI=1S/C14H16N2O5S.ClH/c1-21-9-4-2-8(3-5-9)16-12(17)6-11(13(16)18)22-7-10(15)14(19)20;/h2-5,10-11H,6-7,15H2,1H3,(H,19,20);1H
InChIKeyKCCUSAOMAIZCJH-UHFFFAOYSA-N
XLogP0.89
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 4528077
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768
ethyl 2-amino-3-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate;hydrochloride
CID 17385750
methyl 4-[3-(2-amino-3-ethoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate;hydrochloride
CID 17385752
ethyl (2S)-2-amino-3-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 700320
ethyl 4-[(3S)-3-[(2S)-2-amino-3-ethoxy-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1300086
(2S)-2-amino-3-[(3R)-1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404804
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66113773
2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1299581
N-(4-chlorophenyl)-2-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 3967367
(2R)-2-acetamido-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404725

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride (CID 126467892) is 2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride is COc1ccc(N2C(=O)CC(SCC(N)C(=O)O)C2=O)cc1.Cl.
What is the InChIKey of 2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride?
The InChIKey is KCCUSAOMAIZCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S.ClH/c1-21-9-4-2-8(3-5-9)16-12(17)6-11(13(16)18)22-7-10(15)14(19)20;/h2-5,10-11H,6-7,15H2,1H3,(H,19,20);1H.
What are the key properties of 2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride?
2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride has a molecular weight of 360.82 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid;hydrochloride is sourced from PubChem (CID 126467892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).