3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid

C12H14N2O5 — CID 3588676

IUPAC3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O5/c1-7(2)10(12(16)17)13-11(15)8-3-5-9(6-4-8)14(18)19/h3-7,10H,1-2H3,(H,13,15)(H,16,17)
InChIKeyQGLVMZIDDUDYQZ-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.43
Rot. Bonds5

About 3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid

3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid (PubChem CID 3588676) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
PubChem CID3588676
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O5/c1-7(2)10(12(16)17)13-11(15)8-3-5-9(6-4-8)14(18)19/h3-7,10H,1-2H3,(H,13,15)(H,16,17)
InChIKeyQGLVMZIDDUDYQZ-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
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,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
CID 103751033
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-nitrophenyl)benzamide
CID 59698158
4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid
CID 15366369
N-benzhydryl-4-nitrobenzamide
CID 676068

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid (CID 3588676) is 3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid is CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
The InChIKey is QGLVMZIDDUDYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7(2)10(12(16)17)13-11(15)8-3-5-9(6-4-8)14(18)19/h3-7,10H,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 3588676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).