2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid

C13H16N2O7 — CID 119172192

IUPAC2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N(C)CC(=O)O)cc1OC
InChIInChI=1S/C13H16N2O7/c1-4-22-11-6-9(15(19)20)8(5-10(11)21-3)13(18)14(2)7-12(16)17/h5-6H,4,7H2,1-3H3,(H,16,17)
InChIKeyAKKCGXDAVBUTTG-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.16
Rot. Bonds7

About 2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid

2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid (PubChem CID 119172192) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
PubChem CID119172192
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N(C)CC(=O)O)cc1OC
InChIInChI=1S/C13H16N2O7/c1-4-22-11-6-9(15(19)20)8(5-10(11)21-3)13(18)14(2)7-12(16)17/h5-6H,4,7H2,1-3H3,(H,16,17)
InChIKeyAKKCGXDAVBUTTG-UHFFFAOYSA-N
XLogP1.16
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
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'}

Analyze 2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
N-cyclopentyl-5-ethoxy-4-methoxy-N-methyl-2-nitrobenzamide
CID 51268497
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420
5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 51212673
N-cyclopentyl-5-ethoxy-N-ethyl-4-methoxy-2-nitrobenzamide
CID 134060927
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35536063
N-cyclohexyl-5-ethoxy-N-ethyl-4-methoxy-2-nitrobenzamide
CID 24632569
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 43033492
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid (CID 119172192) is 2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid is CCOc1cc([N+](=O)[O-])c(C(=O)N(C)CC(=O)O)cc1OC.
What is the InChIKey of 2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid?
The InChIKey is AKKCGXDAVBUTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-4-22-11-6-9(15(19)20)8(5-10(11)21-3)13(18)14(2)7-12(16)17/h5-6H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid?
2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid has a molecular weight of 312.28 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid is sourced from PubChem (CID 119172192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).