3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid

C11H18N2O3 — CID 61009381

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1nc(C)c(C)o1
InChIInChI=1S/C11H18N2O3/c1-4-13(6-5-11(14)15)7-10-12-8(2)9(3)16-10/h4-7H2,1-3H3,(H,14,15)
InChIKeyKLZYDMMNXAWVBR-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.59
Rot. Bonds6

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid

3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid (PubChem CID 61009381) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid
PubChem CID61009381
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1nc(C)c(C)o1
InChIInChI=1S/C11H18N2O3/c1-4-13(6-5-11(14)15)7-10-12-8(2)9(3)16-10/h4-7H2,1-3H3,(H,14,15)
InChIKeyKLZYDMMNXAWVBR-UHFFFAOYSA-N
XLogP1.59
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid (CID 61009381) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1nc(C)c(C)o1.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid?
The InChIKey is KLZYDMMNXAWVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-13(6-5-11(14)15)7-10-12-8(2)9(3)16-10/h4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid has a molecular weight of 226.28 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl-ethylamino]propanoic acid is sourced from PubChem (CID 61009381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).