2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid

C14H18N2O5 — CID 65261361

IUPAC2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid
SMILESCC(C)(NC(=O)c1cccc([N+](=O)[O-])c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-13(2,12(18)19)14(3,4)15-11(17)9-6-5-7-10(8-9)16(20)21/h5-8H,1-4H3,(H,15,17)(H,18,19)
InChIKeyMMEXRAMICVTXJX-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.21
Rot. Bonds5

About 2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid

2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid (PubChem CID 65261361) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid
PubChem CID65261361
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid
SMILESCC(C)(NC(=O)c1cccc([N+](=O)[O-])c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-13(2,12(18)19)14(3,4)15-11(17)9-6-5-7-10(8-9)16(20)21/h5-8H,1-4H3,(H,15,17)(H,18,19)
InChIKeyMMEXRAMICVTXJX-UHFFFAOYSA-N
XLogP2.21
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.21
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-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate
CID 121000620
N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3108515
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 28639375
N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid (CID 65261361) is 2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid is CC(C)(NC(=O)c1cccc([N+](=O)[O-])c1)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid?
The InChIKey is MMEXRAMICVTXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-13(2,12(18)19)14(3,4)15-11(17)9-6-5-7-10(8-9)16(20)21/h5-8H,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid?
2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 65261361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).