2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid

C13H16N2O5 — CID 119350479

IUPAC2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-13(2,3)9-5-4-8(6-10(9)15(19)20)12(18)14-7-11(16)17/h4-6H,7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyMMWDTRWZUVWCKQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.71
Rot. Bonds4

About 2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid

2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid (PubChem CID 119350479) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
PubChem CID119350479
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-13(2,3)9-5-4-8(6-10(9)15(19)20)12(18)14-7-11(16)17/h4-6H,7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyMMWDTRWZUVWCKQ-UHFFFAOYSA-N
XLogP1.71
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride
CID 119529489
(2R)-2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119370387
2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119349173
4-tert-butyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-nitrobenzamide
CID 78858316
methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 78861277
4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 36545358
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid
CID 23740155
methyl 2-[(4-tert-butyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 112845819

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid (CID 119350479) is 2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid is CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid?
The InChIKey is MMWDTRWZUVWCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(2,3)9-5-4-8(6-10(9)15(19)20)12(18)14-7-11(16)17/h4-6H,7H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid?
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 119350479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).