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

C14H18N2O5 — CID 119349173

IUPAC2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
SMILESCC(NC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-8(13(18)19)15-12(17)9-5-6-10(14(2,3)4)11(7-9)16(20)21/h5-8H,1-4H3,(H,15,17)(H,18,19)
InChIKeyUUAPQBPGPIWIAC-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.10
Rot. Bonds4

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

2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid (PubChem CID 119349173) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
PubChem CID119349173
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
SMILESCC(NC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-8(13(18)19)15-12(17)9-5-6-10(14(2,3)4)11(7-9)16(20)21/h5-8H,1-4H3,(H,15,17)(H,18,19)
InChIKeyUUAPQBPGPIWIAC-UHFFFAOYSA-N
XLogP2.10
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.10
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

(2R)-2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid
CID 119370387
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(2-amino-2-phenylethyl)-4-tert-butyl-3-nitrobenzamide;hydrochloride
CID 119529489
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
4-tert-butyl-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 36545358
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
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]propanoic acid?
The IUPAC name of 2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid (CID 119349173) is 2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid is CC(NC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid?
The InChIKey is UUAPQBPGPIWIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(13(18)19)15-12(17)9-5-6-10(14(2,3)4)11(7-9)16(20)21/h5-8H,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid?
2-[(4-tert-butyl-3-nitrobenzoyl)amino]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.10, 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]propanoic acid is sourced from PubChem (CID 119349173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).