2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid

C14H16N2O5 — CID 76912370

IUPAC2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-10(14(18)19)9-15(2)13(17)8-5-11-3-6-12(7-4-11)16(20)21/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyTYWUPZKNRIMMBP-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.79
Rot. Bonds6

About 2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid

2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 76912370) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID76912370
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-10(14(18)19)9-15(2)13(17)8-5-11-3-6-12(7-4-11)16(20)21/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyTYWUPZKNRIMMBP-UHFFFAOYSA-N
XLogP1.79
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 55008527
2-methyl-3-[methyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 55008257
(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26619338
4-[3-[methyl-[(4-nitrophenyl)methyl]amino]-3-oxoprop-1-enyl]benzamide
CID 71925142
3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227998
2-methyl-3-[methyl-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]propanoic acid
CID 126786563
(2S)-3-[[(Z)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 129410093
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-N-methyl-3-(4-nitrophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333156
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 107483298
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid (CID 76912370) is 2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid is CC(CN(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is TYWUPZKNRIMMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-10(14(18)19)9-15(2)13(17)8-5-11-3-6-12(7-4-11)16(20)21/h3-8,10H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid?
2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 76912370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).