3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid

C11H10N2O4 — CID 57017901

IUPAC3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
SMILESCc1ccc2oc(C(C(N)=O)C(=O)O)nc2c1
InChIInChI=1S/C11H10N2O4/c1-5-2-3-7-6(4-5)13-10(17-7)8(9(12)14)11(15)16/h2-4,8H,1H3,(H2,12,14)(H,15,16)
InChIKeyAJSLACQZDIWWNZ-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.79
Rot. Bonds3

About 3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid

3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid (PubChem CID 57017901) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
PubChem CID57017901
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
SMILESCc1ccc2oc(C(C(N)=O)C(=O)O)nc2c1
InChIInChI=1S/C11H10N2O4/c1-5-2-3-7-6(4-5)13-10(17-7)8(9(12)14)11(15)16/h2-4,8H,1H3,(H2,12,14)(H,15,16)
InChIKeyAJSLACQZDIWWNZ-UHFFFAOYSA-N
XLogP0.79
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
CID 57228568
1-(5-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 60918146
1-(5-methyl-1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 54936860
4-amino-3-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-4-oxobutanoic acid
CID 56973999
2-methoxy-1-(5-methyl-1,3-benzoxazol-2-yl)ethanamine
CID 81085051
2-(5-methyl-1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 62882624
2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid
CID 83841395
3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid
CID 90952398
1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 103430680
3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 131333880
2-amino-3-(2-propan-2-yl-1,3-benzoxazol-5-yl)propanoic acid
CID 117373393

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid (CID 57017901) is 3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid is Cc1ccc2oc(C(C(N)=O)C(=O)O)nc2c1.
What is the InChIKey of 3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid?
The InChIKey is AJSLACQZDIWWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-5-2-3-7-6(4-5)13-10(17-7)8(9(12)14)11(15)16/h2-4,8H,1H3,(H2,12,14)(H,15,16).
What are the key properties of 3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid?
3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid has a molecular weight of 234.21 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 57017901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).