4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid

C13H14N2O4 — CID 56973999

IUPAC4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid
SMILESCc1ccc2oc(CC(CC(=O)O)C(N)=O)nc2c1
InChIInChI=1S/C13H14N2O4/c1-7-2-3-10-9(4-7)15-11(19-10)5-8(13(14)18)6-12(16)17/h2-4,8H,5-6H2,1H3,(H2,14,18)(H,16,17)
InChIKeyIJHFEAHPWITSDO-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.25
Rot. Bonds5

About 4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid

4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid (PubChem CID 56973999) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid
PubChem CID56973999
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid
SMILESCc1ccc2oc(CC(CC(=O)O)C(N)=O)nc2c1
InChIInChI=1S/C13H14N2O4/c1-7-2-3-10-9(4-7)15-11(19-10)5-8(13(14)18)6-12(16)17/h2-4,8H,5-6H2,1H3,(H2,14,18)(H,16,17)
InChIKeyIJHFEAHPWITSDO-UHFFFAOYSA-N
XLogP1.25
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
CID 57017901
(2S)-2-amino-3-(6-methylbenzo[f][1,3]benzoxazol-2-yl)propanoic acid
CID 57178660
1-[(5-methyl-1,3-benzoxazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 60917797
2-(methoxymethyl)-5-methyl-1,3-benzoxazole
CID 123289847
2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)butan-2-amine
CID 62048509
N-(2-bromoethyl)-2-(5-methyl-1,3-benzoxazol-2-yl)acetamide
CID 54122602
1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
2-(5-methyl-1,3-benzoxazol-2-yl)-1-morpholin-4-ylethanone
CID 54431192
1-(5-methyl-1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 54936860
1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone
CID 82285127
3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 116942843
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358696

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid (CID 56973999) is 4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid is Cc1ccc2oc(CC(CC(=O)O)C(N)=O)nc2c1.
What is the InChIKey of 4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid?
The InChIKey is IJHFEAHPWITSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7-2-3-10-9(4-7)15-11(19-10)5-8(13(14)18)6-12(16)17/h2-4,8H,5-6H2,1H3,(H2,14,18)(H,16,17).
What are the key properties of 4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid?
4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 56973999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).