3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid

C13H18N2O3 — CID 63117690

IUPAC3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
SMILESCCC(C)C(=O)N(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H18N2O3/c1-4-8(2)12(16)15(3)11-6-5-9(13(17)18)7-10(11)14/h5-8H,4,14H2,1-3H3,(H,17,18)
InChIKeyMFUNVPLHNWDYBF-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.98
Rot. Bonds4

About 3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid

3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid (PubChem CID 63117690) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
PubChem CID63117690
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
SMILESCCC(C)C(=O)N(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H18N2O3/c1-4-8(2)12(16)15(3)11-6-5-9(13(17)18)7-10(11)14/h5-8H,4,14H2,1-3H3,(H,17,18)
InChIKeyMFUNVPLHNWDYBF-UHFFFAOYSA-N
XLogP1.98
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663507
3-amino-4-[2,2-dimethylpropanoyl(methyl)amino]benzoic acid
CID 63117218
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
4-amino-3-[butan-2-yl(ethyl)amino]benzoic acid
CID 82785049
3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid
CID 63119026
3-amino-4-[(2-methoxy-2-methylpropanoyl)-methylamino]benzoic acid
CID 103017875
3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid
CID 54994936

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid (CID 63117690) is 3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid is CCC(C)C(=O)N(C)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid?
The InChIKey is MFUNVPLHNWDYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-8(2)12(16)15(3)11-6-5-9(13(17)18)7-10(11)14/h5-8H,4,14H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid?
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid is sourced from PubChem (CID 63117690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).