2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid

C14H18N2O5 — CID 79264889

IUPAC2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)C(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9-10(6-5-7-11(9)16(20)21)13(19)15(8-12(17)18)14(2,3)4/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyNEQIHBZEKNTMEM-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.23
Rot. Bonds4

About 2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid

2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid (PubChem CID 79264889) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
PubChem CID79264889
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)C(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9-10(6-5-7-11(9)16(20)21)13(19)15(8-12(17)18)14(2,3)4/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyNEQIHBZEKNTMEM-UHFFFAOYSA-N
XLogP2.23
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.23
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

2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
CID 79264890
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid
CID 107981503
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 78800410
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564310
2-[tert-butyl-(2-hydroxy-3-methoxybenzoyl)amino]acetic acid
CID 79266531
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
CID 113295031
N-(4-hydroxyphenyl)-N,2-dimethyl-3-nitrobenzamide
CID 28739109

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid (CID 79264889) is 2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid is Cc1c(C(=O)N(CC(=O)O)C(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid?
The InChIKey is NEQIHBZEKNTMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9-10(6-5-7-11(9)16(20)21)13(19)15(8-12(17)18)14(2,3)4/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid?
2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid has a molecular weight of 294.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 79264889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).