3-methyl-2-(4-nitroanilino)butanoic acid

C11H14N2O4 — CID 16769246

IUPAC3-methyl-2-(4-nitroanilino)butanoic acid
SMILESCC(C)C(Nc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-7(2)10(11(14)15)12-8-3-5-9(6-4-8)13(16)17/h3-7,10,12H,1-2H3,(H,14,15)
InChIKeySNVLRKMZCYYEHD-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.12
Rot. Bonds5

About 3-methyl-2-(4-nitroanilino)butanoic acid

3-methyl-2-(4-nitroanilino)butanoic acid (PubChem CID 16769246) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-methyl-2-(4-nitroanilino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-nitroanilino)butanoic acid
PubChem CID16769246
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-methyl-2-(4-nitroanilino)butanoic acid
SMILESCC(C)C(Nc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-7(2)10(11(14)15)12-8-3-5-9(6-4-8)13(16)17/h3-7,10,12H,1-2H3,(H,14,15)
InChIKeySNVLRKMZCYYEHD-UHFFFAOYSA-N
XLogP2.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.12
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

(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
CID 28826145
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
2-(4-nitroanilino)propanamide
CID 43400796
(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid
CID 71355743
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
CID 120964334
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-nitroanilino)butanoic acid?
The IUPAC name of 3-methyl-2-(4-nitroanilino)butanoic acid (CID 16769246) is 3-methyl-2-(4-nitroanilino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4-nitroanilino)butanoic acid?
The canonical SMILES for 3-methyl-2-(4-nitroanilino)butanoic acid is CC(C)C(Nc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-(4-nitroanilino)butanoic acid?
The InChIKey is SNVLRKMZCYYEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7(2)10(11(14)15)12-8-3-5-9(6-4-8)13(16)17/h3-7,10,12H,1-2H3,(H,14,15).
What are the key properties of 3-methyl-2-(4-nitroanilino)butanoic acid?
3-methyl-2-(4-nitroanilino)butanoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.12, 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-nitroanilino)butanoic acid is sourced from PubChem (CID 16769246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).