3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid

C13H16N2O3 — CID 117042368

IUPAC3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid
SMILESCN(c1ccc2ncoc2c1)C(C)(C)CC(=O)O
InChIInChI=1S/C13H16N2O3/c1-13(2,7-12(16)17)15(3)9-4-5-10-11(6-9)18-8-14-10/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyHJOGTJPLWATBAB-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.52
Rot. Bonds4

About 3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid

3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid (PubChem CID 117042368) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid
PubChem CID117042368
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid
SMILESCN(c1ccc2ncoc2c1)C(C)(C)CC(=O)O
InChIInChI=1S/C13H16N2O3/c1-13(2,7-12(16)17)15(3)9-4-5-10-11(6-9)18-8-14-10/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyHJOGTJPLWATBAB-UHFFFAOYSA-N
XLogP2.52
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1,3-benzoxazol-6-yl(methyl)amino]-2-methylpropanoate
CID 115128756
N-(1,3-benzoxazol-6-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178685
4-amino-N-(1,3-benzoxazol-6-yl)-N,3,3-trimethylbutanamide
CID 115157280
3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid
CID 115181281
3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid
CID 117042372
methyl 2-[1,3-benzoxazol-6-yl(methyl)amino]acetate
CID 115232814
4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid
CID 115165031
3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
CID 117042384
3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one
CID 116915763
4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide
CID 115155993
1-(aminomethyl)-N-(1,3-benzoxazol-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115182634
3-(1,3-benzoxazol-6-yl)-3-(dimethylamino)-2,2-dimethylpropanoic acid
CID 116907995

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid (CID 117042368) is 3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid is CN(c1ccc2ncoc2c1)C(C)(C)CC(=O)O.
What is the InChIKey of 3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid?
The InChIKey is HJOGTJPLWATBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2,7-12(16)17)15(3)9-4-5-10-11(6-9)18-8-14-10/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid?
3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 117042368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).