4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate

C15H15N3O8S — CID 21405483

IUPAC4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate
SMILESCOC(=O)C(CC(=O)ON1C(=O)CCC1=O)NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O8S/c1-25-15(22)9(8-14(21)26-17-12(19)6-7-13(17)20)16-27-11-5-3-2-4-10(11)18(23)24/h2-5,9,16H,6-8H2,1H3
InChIKeyIDSQALFBRHCPBM-UHFFFAOYSA-N
MW397.37 g/mol
LogP0.73
Rot. Bonds8

About 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate (PubChem CID 21405483) has the molecular formula C15H15N3O8S and a molecular weight of 397.37 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate.

Molecular Properties

Compound Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate
PubChem CID21405483
Molecular FormulaC15H15N3O8S
Molecular Weight397.37 g/mol
Exact Mass397.06
IUPAC Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate
SMILESCOC(=O)C(CC(=O)ON1C(=O)CCC1=O)NSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O8S/c1-25-15(22)9(8-14(21)26-17-12(19)6-7-13(17)20)16-27-11-5-3-2-4-10(11)18(23)24/h2-5,9,16H,6-8H2,1H3
InChIKeyIDSQALFBRHCPBM-UHFFFAOYSA-N
XLogP0.73
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
CID 134990739
(2,5-dioxopyrrolidin-1-yl) 2-[(2-nitrophenyl)disulfanyl]acetate
CID 121012277
(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
CID 71404794
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
CID 129360518
2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
CID 117059558
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
CID 6945385
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
(2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate
CID 87531206
methyl 2-(2-nitrophenyl)acetate
CID 520464
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate?
The IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate (CID 21405483) is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate.
What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate?
The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate is COC(=O)C(CC(=O)ON1C(=O)CCC1=O)NSc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate?
The InChIKey is IDSQALFBRHCPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O8S/c1-25-15(22)9(8-14(21)26-17-12(19)6-7-13(17)20)16-27-11-5-3-2-4-10(11)18(23)24/h2-5,9,16H,6-8H2,1H3.
What are the key properties of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate?
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate has a molecular weight of 397.37 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate is sourced from PubChem (CID 21405483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).