2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid

C14H19N3O6 — CID 119913604

IUPAC2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCCOc1ccc(NC(=O)CN(C)C(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O6/c1-4-23-10-5-6-11(12(7-10)17(21)22)15-13(18)8-16(3)9(2)14(19)20/h5-7,9H,4,8H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyGFFZTUNUSOMJIG-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.34
Rot. Bonds8

About 2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid

2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 119913604) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID119913604
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCCOc1ccc(NC(=O)CN(C)C(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O6/c1-4-23-10-5-6-11(12(7-10)17(21)22)15-13(18)8-16(3)9(2)14(19)20/h5-7,9H,4,8H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyGFFZTUNUSOMJIG-UHFFFAOYSA-N
XLogP1.34
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(diethylamino)-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 18886251
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
(2R)-4-(4-ethoxy-2-nitroanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7592630
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
2-amino-N-(4-ethoxy-2-nitrophenyl)-3-methylbutanamide
CID 60780427
4-(4-ethoxy-2-nitroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18886242
(2R)-2-[5-[di(propan-2-yl)amino]pentylamino]-4-(4-ethoxy-2-nitroanilino)-4-oxobutanoic acid
CID 95091696
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
N-(4-ethoxy-2-nitrophenyl)-2-[3-(3-methylbutoxy)phenoxy]acetamide
CID 3406860

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid (CID 119913604) is 2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid is CCOc1ccc(NC(=O)CN(C)C(C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is GFFZTUNUSOMJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-4-23-10-5-6-11(12(7-10)17(21)22)15-13(18)8-16(3)9(2)14(19)20/h5-7,9H,4,8H2,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid?
2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 325.32 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 119913604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).