(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C17H20N2O5S — CID 27404774

IUPAC(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1=O)C(=O)O
InChIInChI=1S/C17H20N2O5S/c1-9-4-5-13(10(2)6-9)19-15(21)7-14(16(19)22)25-8-12(17(23)24)18-11(3)20/h4-6,12,14H,7-8H2,1-3H3,(H,18,20)(H,23,24)/t12-,14+/m0/s1
InChIKeyNCOUAWQFEJLBPV-GXTWGEPZSA-N
MW364.42 g/mol
LogP1.26
Rot. Bonds6

About (2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 27404774) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID27404774
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CS[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1=O)C(=O)O
InChIInChI=1S/C17H20N2O5S/c1-9-4-5-13(10(2)6-9)19-15(21)7-14(16(19)22)25-8-12(17(23)24)18-11(3)20/h4-6,12,14H,7-8H2,1-3H3,(H,18,20)(H,23,24)/t12-,14+/m0/s1
InChIKeyNCOUAWQFEJLBPV-GXTWGEPZSA-N
XLogP1.26
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404725
(2S)-2-acetamido-3-[(3R)-1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27404742
2-acetamido-3-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43843972
(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 51568653
(2S)-2-acetamido-3-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 27405054
ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568500
ethyl 2-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43844021
(2S)-2-acetamido-3-[(3S)-1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 98187269
(3S)-3-benzylsulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 867781
5-[3-(2-acetamido-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860581
3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 92523012
3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43843952

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 27404774) is (2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CC(=O)N[C@@H](CS[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is NCOUAWQFEJLBPV-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-9-4-5-13(10(2)6-9)19-15(21)7-14(16(19)22)25-8-12(17(23)24)18-11(3)20/h4-6,12,14H,7-8H2,1-3H3,(H,18,20)(H,23,24)/t12-,14+/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 364.42 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 27404774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).