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

C17H14N2O4 — CID 57228568

IUPAC3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
SMILESNC(=O)C(C(=O)O)c1nc2cc(Cc3ccccc3)ccc2o1
InChIInChI=1S/C17H14N2O4/c18-15(20)14(17(21)22)16-19-12-9-11(6-7-13(12)23-16)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H2,18,20)(H,21,22)
InChIKeyOVHRDVQFRFVRLG-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.07
Rot. Bonds5

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

3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid (PubChem CID 57228568) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
PubChem CID57228568
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
SMILESNC(=O)C(C(=O)O)c1nc2cc(Cc3ccccc3)ccc2o1
InChIInChI=1S/C17H14N2O4/c18-15(20)14(17(21)22)16-19-12-9-11(6-7-13(12)23-16)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H2,18,20)(H,21,22)
InChIKeyOVHRDVQFRFVRLG-UHFFFAOYSA-N
XLogP2.07
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid (CID 57228568) is 3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid is NC(=O)C(C(=O)O)c1nc2cc(Cc3ccccc3)ccc2o1.
What is the InChIKey of 3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid?
The InChIKey is OVHRDVQFRFVRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c18-15(20)14(17(21)22)16-19-12-9-11(6-7-13(12)23-16)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H2,18,20)(H,21,22).
What are the key properties of 3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid?
3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-benzyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 57228568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).