2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid

C13H20N2O4 — CID 76991354

IUPAC2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)CN1CCCC1=O
InChIInChI=1S/C13H20N2O4/c1-8(7-15-6-4-5-11(15)16)14-12(17)9(2)10(3)13(18)19/h8H,4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyORRHLYOCMKIYRS-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.53
Rot. Bonds5

About 2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid (PubChem CID 76991354) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid
PubChem CID76991354
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)CN1CCCC1=O
InChIInChI=1S/C13H20N2O4/c1-8(7-15-6-4-5-11(15)16)14-12(17)9(2)10(3)13(18)19/h8H,4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyORRHLYOCMKIYRS-UHFFFAOYSA-N
XLogP0.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid with MolForge

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Related Compounds

(Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one
CID 174893563
(Z)-4-[2-(dimethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 39202606
(Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 39202634
(E)-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid
CID 54866812
(Z)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167729
(Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid
CID 55167924
(Z)-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167925
(Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168500
(Z)-2,3-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]-4-oxobut-2-enoic acid
CID 55169074
(Z)-2,3-dimethyl-4-oxo-4-(2-pyrrolidin-1-ylethylamino)but-2-enoic acid
CID 55169448
(Z)-4-[2-[cyclopropyl(methyl)amino]ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169454
(Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169649

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid (CID 76991354) is 2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(C)CN1CCCC1=O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid?
The InChIKey is ORRHLYOCMKIYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(7-15-6-4-5-11(15)16)14-12(17)9(2)10(3)13(18)19/h8H,4-7H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[1-(2-oxopyrrolidin-1-yl)propan-2-ylamino]but-2-enoic acid is sourced from PubChem (CID 76991354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).