2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid

C10H9N3O5 — CID 115179135

IUPAC2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
SMILESNC(C(=O)O)C(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H9N3O5/c11-7(9(15)16)8(14)12-4-1-2-5-6(3-4)18-10(17)13-5/h1-3,7H,11H2,(H,12,14)(H,13,17)(H,15,16)
InChIKeyHTQBBROHBXPCFX-UHFFFAOYSA-N
MW251.20 g/mol
LogP-0.53
Rot. Bonds3

About 2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid

2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid (PubChem CID 115179135) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is 2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
PubChem CID115179135
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC Name2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
SMILESNC(C(=O)O)C(=O)Nc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H9N3O5/c11-7(9(15)16)8(14)12-4-1-2-5-6(3-4)18-10(17)13-5/h1-3,7H,11H2,(H,12,14)(H,13,17)(H,15,16)
InChIKeyHTQBBROHBXPCFX-UHFFFAOYSA-N
XLogP-0.53
TPSA138.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 83820376
2-methyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylpropanamide
CID 110608124
(2R)-2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 78972326
2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 115175381
N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-sulfanylacetamide
CID 115166967
(2S)-2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-phenylacetamide
CID 104897322
1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylthiourea
CID 34883375
2-amino-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 43710360
2-(4-fluorophenyl)-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110619565
3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
1-(3,4-dichlorophenyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
CID 155113953
ethyl 2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]acetate
CID 53304199

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid?
The IUPAC name of 2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid (CID 115179135) is 2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid.
What is the SMILES notation for 2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid?
The canonical SMILES for 2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid is NC(C(=O)O)C(=O)Nc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid?
The InChIKey is HTQBBROHBXPCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5/c11-7(9(15)16)8(14)12-4-1-2-5-6(3-4)18-10(17)13-5/h1-3,7H,11H2,(H,12,14)(H,13,17)(H,15,16).
What are the key properties of 2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid?
2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid has a molecular weight of 251.20 g/mol, XLogP of -0.53, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid is sourced from PubChem (CID 115179135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).