2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C17H17NO8S — CID 43860684

IUPAC2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c(N2C(=O)CC(SC(C)C(=O)O)C2=O)c1
InChIInChI=1S/C17H17NO8S/c1-8(15(21)22)27-12-7-13(19)18(14(12)20)11-6-9(16(23)25-2)4-5-10(11)17(24)26-3/h4-6,8,12H,7H2,1-3H3,(H,21,22)
InChIKeyWBDGPJCZAHGQSW-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.10
Rot. Bonds6

About 2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43860684) has the molecular formula C17H17NO8S and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43860684
Molecular FormulaC17H17NO8S
Molecular Weight395.39 g/mol
Exact Mass395.07
IUPAC Name2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c(N2C(=O)CC(SC(C)C(=O)O)C2=O)c1
InChIInChI=1S/C17H17NO8S/c1-8(15(21)22)27-12-7-13(19)18(14(12)20)11-6-9(16(23)25-2)4-5-10(11)17(24)26-3/h4-6,8,12H,7H2,1-3H3,(H,21,22)
InChIKeyWBDGPJCZAHGQSW-UHFFFAOYSA-N
XLogP1.10
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate
CID 6977586
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropanoic acid
CID 2732736
2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827038
3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid
CID 168699449
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43843952
3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 92523012
methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate
CID 19631517
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
methyl 3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66113773

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 43860684) is 2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is COC(=O)c1ccc(C(=O)OC)c(N2C(=O)CC(SC(C)C(=O)O)C2=O)c1.
What is the InChIKey of 2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is WBDGPJCZAHGQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO8S/c1-8(15(21)22)27-12-7-13(19)18(14(12)20)11-6-9(16(23)25-2)4-5-10(11)17(24)26-3/h4-6,8,12H,7H2,1-3H3,(H,21,22).
What are the key properties of 2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 395.39 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,5-bis(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43860684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).