2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid

C11H12N2O5 — CID 114898347

IUPAC2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-7(11(15)16)10(14)12-6-8-3-2-4-9(5-8)13(17)18/h2-5,7H,6H2,1H3,(H,12,14)(H,15,16)
InChIKeyQUJWYQXTSGJUEJ-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.93
Rot. Bonds5

About 2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid

2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid (PubChem CID 114898347) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
PubChem CID114898347
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-7(11(15)16)10(14)12-6-8-3-2-4-9(5-8)13(17)18/h2-5,7H,6H2,1H3,(H,12,14)(H,15,16)
InChIKeyQUJWYQXTSGJUEJ-UHFFFAOYSA-N
XLogP0.93
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
CID 116537087
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 62726682
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
2-[(3-nitrophenyl)methylamino]-N-prop-2-ynylpropanamide
CID 55070949
2-(aminomethyl)-N-[(3-nitrophenyl)methyl]pentanamide
CID 65227942
(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
CID 94460302
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid (CID 114898347) is 2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid?
The InChIKey is QUJWYQXTSGJUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-7(11(15)16)10(14)12-6-8-3-2-4-9(5-8)13(17)18/h2-5,7H,6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid?
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid has a molecular weight of 252.23 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 114898347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).