3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid

C14H18N2O5 — CID 62827918

IUPAC3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H18N2O5/c1-4-15(8-10(3)14(18)19)13(17)12-7-11(16(20)21)6-5-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,18,19)
InChIKeyFDFGIKAVZGPNCM-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.09
Rot. Bonds6

About 3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid

3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid (PubChem CID 62827918) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid
PubChem CID62827918
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H18N2O5/c1-4-15(8-10(3)14(18)19)13(17)12-7-11(16(20)21)6-5-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,18,19)
InChIKeyFDFGIKAVZGPNCM-UHFFFAOYSA-N
XLogP2.09
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 65461817
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
N-ethyl-2-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 79481856
N-ethyl-2-hydrazinyl-N-(2-methylbutyl)-5-nitrobenzamide
CID 79482467
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
CID 55187034
N,N-diethyl-2-methyl-5-nitrobenzenecarboximidamide
CID 63179655
N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide
CID 63390779
3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227998
3-[ethyl-(2,4,6-trimethylbenzoyl)amino]-2-methylpropanoic acid
CID 62827542
2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid (CID 62827918) is 3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is FDFGIKAVZGPNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-15(8-10(3)14(18)19)13(17)12-7-11(16(20)21)6-5-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid?
3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62827918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).