3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid

C12H18N2O4 — CID 75368334

IUPAC3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESCc1noc([C@@H](C)NC(=O)CC(C)C)c1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-6(2)5-9(15)13-8(4)11-10(12(16)17)7(3)14-18-11/h6,8H,5H2,1-4H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeySGKILNLGTLNFOT-MRVPVSSYSA-N
MW254.29 g/mol
LogP1.90
Rot. Bonds5

About 3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid

3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 75368334) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID75368334
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESCc1noc([C@@H](C)NC(=O)CC(C)C)c1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-6(2)5-9(15)13-8(4)11-10(12(16)17)7(3)14-18-11/h6,8H,5H2,1-4H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeySGKILNLGTLNFOT-MRVPVSSYSA-N
XLogP1.90
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic 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-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid (CID 75368334) is 3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid is Cc1noc([C@@H](C)NC(=O)CC(C)C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is SGKILNLGTLNFOT-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-6(2)5-9(15)13-8(4)11-10(12(16)17)7(3)14-18-11/h6,8H,5H2,1-4H3,(H,13,15)(H,16,17)/t8-/m1/s1.
What are the key properties of 3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1R)-1-(3-methylbutanoylamino)ethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 75368334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).