3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid

C14H17N3O6 — CID 19108598

IUPAC3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(CNCc2cc(CCC(=O)O)no2)on1
InChIInChI=1S/C14H17N3O6/c18-13(19)3-1-9-5-11(22-16-9)7-15-8-12-6-10(17-23-12)2-4-14(20)21/h5-6,15H,1-4,7-8H2,(H,18,19)(H,20,21)
InChIKeyIPWQGWAFJDIXNI-UHFFFAOYSA-N
MW323.31 g/mol
LogP0.99
Rot. Bonds10

About 3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid

3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid (PubChem CID 19108598) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid
PubChem CID19108598
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(CNCc2cc(CCC(=O)O)no2)on1
InChIInChI=1S/C14H17N3O6/c18-13(19)3-1-9-5-11(22-16-9)7-15-8-12-6-10(17-23-12)2-4-14(20)21/h5-6,15H,1-4,7-8H2,(H,18,19)(H,20,21)
InChIKeyIPWQGWAFJDIXNI-UHFFFAOYSA-N
XLogP0.99
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid (CID 19108598) is 3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid is O=C(O)CCc1cc(CNCc2cc(CCC(=O)O)no2)on1.
What is the InChIKey of 3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid?
The InChIKey is IPWQGWAFJDIXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c18-13(19)3-1-9-5-11(22-16-9)7-15-8-12-6-10(17-23-12)2-4-14(20)21/h5-6,15H,1-4,7-8H2,(H,18,19)(H,20,21).
What are the key properties of 3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid?
3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid has a molecular weight of 323.31 g/mol, XLogP of 0.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[3-(2-carboxyethyl)-1,2-oxazol-5-yl]methylamino]methyl]-1,2-oxazol-3-yl]propanoic acid is sourced from PubChem (CID 19108598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).