3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid

C12H19N3O4 — CID 43466444

IUPAC3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)(C)c1cc(NC(=O)CNCCC(=O)O)on1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)8-6-10(19-15-8)14-9(16)7-13-5-4-11(17)18/h6,13H,4-5,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyTYQNJDIVCVYEBO-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.97
Rot. Bonds6

About 3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid

3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 43466444) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid
PubChem CID43466444
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCC(C)(C)c1cc(NC(=O)CNCCC(=O)O)on1
InChIInChI=1S/C12H19N3O4/c1-12(2,3)8-6-10(19-15-8)14-9(16)7-13-5-4-11(17)18/h6,13H,4-5,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyTYQNJDIVCVYEBO-UHFFFAOYSA-N
XLogP0.97
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid (CID 43466444) is 3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid is CC(C)(C)c1cc(NC(=O)CNCCC(=O)O)on1.
What is the InChIKey of 3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is TYQNJDIVCVYEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)8-6-10(19-15-8)14-9(16)7-13-5-4-11(17)18/h6,13H,4-5,7H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid?
3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 43466444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).