3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid

C13H17N3O5 — CID 106345786

IUPAC3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
SMILESCc1c(NC(C(N)=O)C(C)C)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-6(2)11(12(14)17)15-9-4-8(13(18)19)5-10(7(9)3)16(20)21/h4-6,11,15H,1-3H3,(H2,14,17)(H,18,19)
InChIKeyHOSGLZXGLOWAJS-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.52
Rot. Bonds6

About 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid

3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid (PubChem CID 106345786) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
PubChem CID106345786
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
SMILESCc1c(NC(C(N)=O)C(C)C)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-6(2)11(12(14)17)15-9-4-8(13(18)19)5-10(7(9)3)16(20)21/h4-6,11,15H,1-3H3,(H2,14,17)(H,18,19)
InChIKeyHOSGLZXGLOWAJS-UHFFFAOYSA-N
XLogP1.52
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093
3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 106345803
(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-3-[4-[(2S)-2-[4-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2,5-dinitroanilino]-2-carboxyethyl]phenyl]propanoic acid
CID 146170366
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
3-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butanamide
CID 106347453
3-methyl-2-(3-methyl-5-nitroanilino)butanamide
CID 106345871

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid?
The IUPAC name of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid (CID 106345786) is 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid?
The canonical SMILES for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid is Cc1c(NC(C(N)=O)C(C)C)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid?
The InChIKey is HOSGLZXGLOWAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-6(2)11(12(14)17)15-9-4-8(13(18)19)5-10(7(9)3)16(20)21/h4-6,11,15H,1-3H3,(H2,14,17)(H,18,19).
What are the key properties of 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid?
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 106345786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).