2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid

C18H22N2O4 — CID 126786563

IUPAC2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)C=Cc1ccc(N2CCCC2=O)cc1)C(=O)O
InChIInChI=1S/C18H22N2O4/c1-13(18(23)24)12-19(2)16(21)10-7-14-5-8-15(9-6-14)20-11-3-4-17(20)22/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,24)
InChIKeyKAOVNMYDQGDSRE-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.01
Rot. Bonds6

About 2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid

2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid (PubChem CID 126786563) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid
PubChem CID126786563
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)C=Cc1ccc(N2CCCC2=O)cc1)C(=O)O
InChIInChI=1S/C18H22N2O4/c1-13(18(23)24)12-19(2)16(21)10-7-14-5-8-15(9-6-14)20-11-3-4-17(20)22/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,24)
InChIKeyKAOVNMYDQGDSRE-UHFFFAOYSA-N
XLogP2.01
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-hydroxy-2-methylpropyl)-N-methyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 111543256
(2S)-2-methyl-3-[methyl-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]propanoic acid
CID 124689242
3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 55008527
2-methyl-5-[[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]furan-3-carboxylic acid
CID 126796017
(E)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 134011628
(E)-N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41464447
4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 60584561
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76870512
(E)-N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60586113
(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 129410093

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid (CID 126786563) is 2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid is CC(CN(C)C(=O)C=Cc1ccc(N2CCCC2=O)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is KAOVNMYDQGDSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(18(23)24)12-19(2)16(21)10-7-14-5-8-15(9-6-14)20-11-3-4-17(20)22/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid?
2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 126786563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).