3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid

C13H23NO4 — CID 110835660

IUPAC3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid
SMILESCC1CC(C(=O)N(C)C(C(=O)O)C(C)C)CCO1
InChIInChI=1S/C13H23NO4/c1-8(2)11(13(16)17)14(4)12(15)10-5-6-18-9(3)7-10/h8-11H,5-7H2,1-4H3,(H,16,17)
InChIKeyXNVODTUEXRXLSS-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.37
Rot. Bonds4

About 3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid

3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid (PubChem CID 110835660) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid
PubChem CID110835660
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid
SMILESCC1CC(C(=O)N(C)C(C(=O)O)C(C)C)CCO1
InChIInChI=1S/C13H23NO4/c1-8(2)11(13(16)17)14(4)12(15)10-5-6-18-9(3)7-10/h8-11H,5-7H2,1-4H3,(H,16,17)
InChIKeyXNVODTUEXRXLSS-UHFFFAOYSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid (CID 110835660) is 3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid is CC1CC(C(=O)N(C)C(C(=O)O)C(C)C)CCO1.
What is the InChIKey of 3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid?
The InChIKey is XNVODTUEXRXLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8(2)11(13(16)17)14(4)12(15)10-5-6-18-9(3)7-10/h8-11H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid?
3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-(2-methyloxane-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 110835660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).