2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid

C12H14N2O5 — CID 81370083

IUPAC2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O5/c1-12(2,11(16)17)7-13-10(15)8-3-5-9(6-4-8)14(18)19/h3-6H,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyRRGNPSXQPQYDPW-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.44
Rot. Bonds5

About 2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid

2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid (PubChem CID 81370083) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
PubChem CID81370083
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
SMILESCC(C)(CNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O5/c1-12(2,11(16)17)7-13-10(15)8-3-5-9(6-4-8)14(18)19/h3-6H,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyRRGNPSXQPQYDPW-UHFFFAOYSA-N
XLogP1.44
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.44
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

N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
3-[(4-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368177
N-[2-(furan-2-yl)-2-hydroxypropyl]-4-nitrobenzamide
CID 111482013
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
CID 9089828
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985
3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119250353
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid (CID 81370083) is 2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid is CC(C)(CNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid?
The InChIKey is RRGNPSXQPQYDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-12(2,11(16)17)7-13-10(15)8-3-5-9(6-4-8)14(18)19/h3-6H,7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid?
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 81370083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).