2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid

C13H17N3O5 — CID 106097396

IUPAC2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCC(C)(CC(N)=O)NCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H17N3O5/c1-13(2,6-10(14)17)15-7-8-4-3-5-9(16(20)21)11(8)12(18)19/h3-5,15H,6-7H2,1-2H3,(H2,14,17)(H,18,19)
InChIKeyUVHLDGNIFMFHSU-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.04
Rot. Bonds7

About 2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid

2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 106097396) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
PubChem CID106097396
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCC(C)(CC(N)=O)NCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H17N3O5/c1-13(2,6-10(14)17)15-7-8-4-3-5-9(16(20)21)11(8)12(18)19/h3-5,15H,6-7H2,1-2H3,(H2,14,17)(H,18,19)
InChIKeyUVHLDGNIFMFHSU-UHFFFAOYSA-N
XLogP1.04
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.04
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

2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103253091
3-[(5-fluoro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580503
3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580379
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096
3-methyl-3-[(3-nitrophenyl)methylamino]butanamide
CID 113429153
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid (CID 106097396) is 2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid is CC(C)(CC(N)=O)NCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is UVHLDGNIFMFHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-13(2,6-10(14)17)15-7-8-4-3-5-9(16(20)21)11(8)12(18)19/h3-5,15H,6-7H2,1-2H3,(H2,14,17)(H,18,19).
What are the key properties of 2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 106097396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).