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

C12H14N2O5 — CID 82136255

IUPAC3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-13(7-6-12(16)17)8-11(15)9-2-4-10(5-3-9)14(18)19/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyIMVLTVMZXUDBRS-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.18
Rot. Bonds7

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

3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid (PubChem CID 82136255) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
PubChem CID82136255
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-13(7-6-12(16)17)8-11(15)9-2-4-10(5-3-9)14(18)19/h2-5H,6-8H2,1H3,(H,16,17)
InChIKeyIMVLTVMZXUDBRS-UHFFFAOYSA-N
XLogP1.18
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide
CID 106916511
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
CID 63700749
3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid
CID 82136245
3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 25102509
N,2-dimethyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide
CID 106916615
3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid
CID 82136248
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid
CID 118140910
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
CID 151942284
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid (CID 82136255) is 3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid is CN(CCC(=O)O)CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is IMVLTVMZXUDBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-13(7-6-12(16)17)8-11(15)9-2-4-10(5-3-9)14(18)19/h2-5H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid?
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 82136255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).