3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid

C12H18N2O4 — CID 110836058

IUPAC3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid
SMILESCc1nc(CC(=O)N(C)C(C)(C)CC(=O)O)co1
InChIInChI=1S/C12H18N2O4/c1-8-13-9(7-18-8)5-10(15)14(4)12(2,3)6-11(16)17/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyULXAIFHKYBOVQL-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.24
Rot. Bonds5

About 3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid

3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid (PubChem CID 110836058) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid
PubChem CID110836058
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid
SMILESCc1nc(CC(=O)N(C)C(C)(C)CC(=O)O)co1
InChIInChI=1S/C12H18N2O4/c1-8-13-9(7-18-8)5-10(15)14(4)12(2,3)6-11(16)17/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyULXAIFHKYBOVQL-UHFFFAOYSA-N
XLogP1.24
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid (CID 110836058) is 3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid is Cc1nc(CC(=O)N(C)C(C)(C)CC(=O)O)co1.
What is the InChIKey of 3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid?
The InChIKey is ULXAIFHKYBOVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8-13-9(7-18-8)5-10(15)14(4)12(2,3)6-11(16)17/h7H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid?
3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[methyl-[2-(2-methyl-1,3-oxazol-4-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 110836058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).