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

C14H18N2O5 — CID 65461817

IUPAC3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-4-15(8-10(3)14(18)19)13(17)11-7-9(2)5-6-12(11)16(20)21/h5-7,10H,4,8H2,1-3H3,(H,18,19)
InChIKeySUKIYIXSLKNKBT-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.09
Rot. Bonds6

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

3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid (PubChem CID 65461817) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
PubChem CID65461817
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-4-15(8-10(3)14(18)19)13(17)11-7-9(2)5-6-12(11)16(20)21/h5-7,10H,4,8H2,1-3H3,(H,18,19)
InChIKeySUKIYIXSLKNKBT-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-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62827918
2-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 65461617
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
2-[methyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
CID 65461207
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208
N-(azetidin-3-yl)-N-ethyl-5-methyl-2-nitrobenzamide
CID 66182534
3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
CID 61006784
3-[ethyl-(2,4,6-trimethylbenzoyl)amino]-2-methylpropanoic acid
CID 62827542
N-(1-cyanoethyl)-N,5-dimethyl-2-nitrobenzamide
CID 65462825
N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide
CID 14980172
2-[cyclopropyl-(5-methyl-2-nitrobenzoyl)amino]acetic acid
CID 65462619

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid (CID 65461817) is 3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is SUKIYIXSLKNKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-4-15(8-10(3)14(18)19)13(17)11-7-9(2)5-6-12(11)16(20)21/h5-7,10H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid?
3-[ethyl-(5-methyl-2-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-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 65461817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).