4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid

C12H14N2O3 — CID 116938203

IUPAC4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)C(N)c1ccc2ncoc2c1
InChIInChI=1S/C12H14N2O3/c1-7(4-11(15)16)12(13)8-2-3-9-10(5-8)17-6-14-9/h2-3,5-7,12H,4,13H2,1H3,(H,15,16)
InChIKeyVZVSISCFWFRQOR-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.94
Rot. Bonds4

About 4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid

4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid (PubChem CID 116938203) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid
PubChem CID116938203
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)C(N)c1ccc2ncoc2c1
InChIInChI=1S/C12H14N2O3/c1-7(4-11(15)16)12(13)8-2-3-9-10(5-8)17-6-14-9/h2-3,5-7,12H,4,13H2,1H3,(H,15,16)
InChIKeyVZVSISCFWFRQOR-UHFFFAOYSA-N
XLogP1.94
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid
CID 115181281
6-propan-2-yl-1,3-benzoxazole
CID 21354846
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid
CID 116833992
1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
CID 116836015
3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid
CID 116834250
3-amino-4-[1,3-benzoxazol-6-ylmethyl(methyl)amino]butanoic acid
CID 115241766
4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid
CID 116918442
4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid
CID 116938196
4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid
CID 115165031

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid?
The IUPAC name of 4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid (CID 116938203) is 4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid is CC(CC(=O)O)C(N)c1ccc2ncoc2c1.
What is the InChIKey of 4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid?
The InChIKey is VZVSISCFWFRQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(4-11(15)16)12(13)8-2-3-9-10(5-8)17-6-14-9/h2-3,5-7,12H,4,13H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid?
4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1,3-benzoxazol-6-yl)-3-methylbutanoic acid is sourced from PubChem (CID 116938203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).