4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid

C13H14N2O4 — CID 115165031

IUPAC4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)N(C)c1ccc2ncoc2c1)C(=O)O
InChIInChI=1S/C13H14N2O4/c1-8(13(17)18)5-12(16)15(2)9-3-4-10-11(6-9)19-7-14-10/h3-4,6-8H,5H2,1-2H3,(H,17,18)
InChIKeyZLDOKAJJHGAYTJ-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.90
Rot. Bonds4

About 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid

4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid (PubChem CID 115165031) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid
PubChem CID115165031
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)N(C)c1ccc2ncoc2c1)C(=O)O
InChIInChI=1S/C13H14N2O4/c1-8(13(17)18)5-12(16)15(2)9-3-4-10-11(6-9)19-7-14-10/h3-4,6-8H,5H2,1-2H3,(H,17,18)
InChIKeyZLDOKAJJHGAYTJ-UHFFFAOYSA-N
XLogP1.90
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid
CID 115181281
4-amino-N-(1,3-benzoxazol-6-yl)-N,2-dimethylbutanamide
CID 115155993
4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid
CID 116918442
4-amino-N-(1,3-benzoxazol-6-yl)-N,3,3-trimethylbutanamide
CID 115157280
4-(1,3-benzoxazol-6-yl)-2-methylbutanoic acid
CID 116926938
N-(1,3-benzoxazol-6-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178685
4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165003
3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid
CID 117042368
1-(aminomethyl)-N-(1,3-benzoxazol-6-yl)-N-methylcyclopropane-1-carboxamide
CID 115182634
4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165040
2-N-(1,3-benzoxazol-6-yl)-2-N-methylpropane-1,2-diamine
CID 117039932
methyl 2-[1,3-benzoxazol-6-yl(methyl)amino]acetate
CID 115232814

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid (CID 115165031) is 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid is CC(CC(=O)N(C)c1ccc2ncoc2c1)C(=O)O.
What is the InChIKey of 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is ZLDOKAJJHGAYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8(13(17)18)5-12(16)15(2)9-3-4-10-11(6-9)19-7-14-10/h3-4,6-8H,5H2,1-2H3,(H,17,18).
What are the key properties of 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid?
4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115165031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).