2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid

C12H14N2O5 — CID 114898168

IUPAC2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-8(12(16)17)11(15)13-7-6-9-2-4-10(5-3-9)14(18)19/h2-5,8H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyJEUMWHLMQMYWSN-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.97
Rot. Bonds6

About 2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid

2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid (PubChem CID 114898168) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
PubChem CID114898168
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-8(12(16)17)11(15)13-7-6-9-2-4-10(5-3-9)14(18)19/h2-5,8H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyJEUMWHLMQMYWSN-UHFFFAOYSA-N
XLogP0.97
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.97
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

(2S)-2-hydroxy-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 124504784
propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
CID 139655382
3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 62965783
2-amino-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 174361178
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
3-amino-2-methyl-N-[4-(4-nitrophenyl)butyl]butanamide
CID 120500594
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
2-(methylamino)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61219292

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid (CID 114898168) is 2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid?
The InChIKey is JEUMWHLMQMYWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-8(12(16)17)11(15)13-7-6-9-2-4-10(5-3-9)14(18)19/h2-5,8H,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid?
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 114898168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).