2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane

C14H21N3O8 — CID 159364952

IUPAC2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane
SMILESC.C.NC1CC(=O)N(C2CC(=O)N(C(CC(=O)O)C(=O)O)C2=O)C1=O
InChIInChI=1S/C12H13N3O8.2CH4/c13-4-1-7(16)14(10(4)20)5-2-8(17)15(11(5)21)6(12(22)23)3-9(18)19;;/h4-6H,1-3,13H2,(H,18,19)(H,22,23);2*1H4
InChIKeyLIZWRTZXIWWTCW-UHFFFAOYSA-N
MW359.34 g/mol
LogP-1.60
Rot. Bonds5

About 2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane

2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane (PubChem CID 159364952) has the molecular formula C14H21N3O8 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane.

Molecular Properties

Compound Name2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane
PubChem CID159364952
Molecular FormulaC14H21N3O8
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane
SMILESC.C.NC1CC(=O)N(C2CC(=O)N(C(CC(=O)O)C(=O)O)C2=O)C1=O
InChIInChI=1S/C12H13N3O8.2CH4/c13-4-1-7(16)14(10(4)20)5-2-8(17)15(11(5)21)6(12(22)23)3-9(18)19;;/h4-6H,1-3,13H2,(H,18,19)(H,22,23);2*1H4
InChIKeyLIZWRTZXIWWTCW-UHFFFAOYSA-N
XLogP-1.60
TPSA175.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanedioic acid
CID 103979371
ethyl 2-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 139636721
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 61036813
(2R)-4-amino-2-(2,5-dioxopyrrolidin-1-yl)-4-oxobutanoic acid
CID 96905556
2-(3-hydroxy-2,5-dioxopyrrolidin-1-yl)octanedioic acid
CID 67701766
2-(4-methyl-2,6-dioxopiperidin-1-yl)pentanedioic acid
CID 62933790
(2S)-2-(3-amino-2,7-dioxoazepan-1-yl)-4-methylpentanoic acid
CID 22844372
2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]butanedioic acid
CID 168680383
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 61036684
(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-hydroxyethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 75203746
4-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbutanoic acid
CID 67918002
(2S)-2-aminopropan-1-ol;(3R)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;(3S)-1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrolidine-2,5-dione;methane;(2R)-2-methylbutanedioic acid
CID 158047121

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane?
The IUPAC name of 2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane (CID 159364952) is 2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane.
What is the SMILES notation for 2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane?
The canonical SMILES for 2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane is C.C.NC1CC(=O)N(C2CC(=O)N(C(CC(=O)O)C(=O)O)C2=O)C1=O.
What is the InChIKey of 2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane?
The InChIKey is LIZWRTZXIWWTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O8.2CH4/c13-4-1-7(16)14(10(4)20)5-2-8(17)15(11(5)21)6(12(22)23)3-9(18)19;;/h4-6H,1-3,13H2,(H,18,19)(H,22,23);2*1H4.
What are the key properties of 2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane?
2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane has a molecular weight of 359.34 g/mol, XLogP of -1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-2,5-dioxopyrrolidin-1-yl)-2,5-dioxopyrrolidin-1-yl]butanedioic acid;methane is sourced from PubChem (CID 159364952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).