2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid

C11H15N3O3 — CID 104500511

IUPAC2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid
SMILESCC(C)(Nc1ccc(C(=O)O)c(N)c1)C(N)=O
InChIInChI=1S/C11H15N3O3/c1-11(2,10(13)17)14-6-3-4-7(9(15)16)8(12)5-6/h3-5,14H,12H2,1-2H3,(H2,13,17)(H,15,16)
InChIKeyMZIWJVZDSFWMTA-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.64
Rot. Bonds4

About 2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid

2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid (PubChem CID 104500511) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid
PubChem CID104500511
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid
SMILESCC(C)(Nc1ccc(C(=O)O)c(N)c1)C(N)=O
InChIInChI=1S/C11H15N3O3/c1-11(2,10(13)17)14-6-3-4-7(9(15)16)8(12)5-6/h3-5,14H,12H2,1-2H3,(H2,13,17)(H,15,16)
InChIKeyMZIWJVZDSFWMTA-UHFFFAOYSA-N
XLogP0.64
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-4-sulfamoylanilino)-2-methylpropanamide
CID 79467145
2-[3-amino-4-(methylsulfamoyl)anilino]-2-methylpropanamide
CID 80646159
2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid
CID 104500261
2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504
2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 104500472
2-amino-4-(benzylamino)benzoic acid
CID 104500082
2-amino-4-(4-bromoanilino)benzoic acid
CID 104500151
2-amino-4-(2-ethoxyethylamino)benzoic acid
CID 104500034
2-amino-4-(2,6-dimethylanilino)benzoic acid
CID 104500168
2-(4-carbamoyl-3-fluoroanilino)-2-methylpropanoic acid
CID 66617902
2-(4-carbamoyl-3-chloroanilino)-2-methylpropanoic acid
CID 55153736
2-amino-4-(4-methylpentan-2-ylamino)benzoic acid
CID 104500250

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid?
The IUPAC name of 2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid (CID 104500511) is 2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid is CC(C)(Nc1ccc(C(=O)O)c(N)c1)C(N)=O.
What is the InChIKey of 2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid?
The InChIKey is MZIWJVZDSFWMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-11(2,10(13)17)14-6-3-4-7(9(15)16)8(12)5-6/h3-5,14H,12H2,1-2H3,(H2,13,17)(H,15,16).
What are the key properties of 2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid?
2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]benzoic acid is sourced from PubChem (CID 104500511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).