3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid

C11H19NO4 — CID 114824539

IUPAC3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)C1COC(C)C1)CC(=O)O
InChIInChI=1S/C11H19NO4/c1-7(3-10(13)14)5-12-11(15)9-4-8(2)16-6-9/h7-9H,3-6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyVSNNZXZQWSYHEV-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.64
Rot. Bonds5

About 3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid

3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid (PubChem CID 114824539) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
PubChem CID114824539
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)C1COC(C)C1)CC(=O)O
InChIInChI=1S/C11H19NO4/c1-7(3-10(13)14)5-12-11(15)9-4-8(2)16-6-9/h7-9H,3-6H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyVSNNZXZQWSYHEV-UHFFFAOYSA-N
XLogP0.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-2-methylpropyl)-5-methyloxolane-3-carboxamide
CID 114823515
3-methoxy-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
CID 103153048
N-[(2S)-2-hydroxypropyl]-5-methyloxolane-3-carboxamide
CID 104979236
N-(2-amino-3-hydroxybutyl)-5-methyloxolane-3-carboxamide
CID 114826417
N-(2-aminobutyl)-5-methyloxolane-3-carboxamide
CID 114823568
2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
CID 114824533
N-(2,2-diethoxyethyl)-5-methyloxolane-3-carboxamide
CID 114825656
5-[(5-methyloxolane-3-carbonyl)amino]hexanoic acid
CID 114824579
N-(2-hydroxy-4,4-dimethylpentyl)-5-methyloxolane-3-carboxamide
CID 102677242
N-(4-chloropentyl)-5-methyloxolane-3-carboxamide
CID 106129813
3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 120536964
3-methyl-4-[(3,3,5-trimethylcyclohexanecarbonyl)amino]butanoic acid
CID 120537138

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid (CID 114824539) is 3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid is CC(CNC(=O)C1COC(C)C1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid?
The InChIKey is VSNNZXZQWSYHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(3-10(13)14)5-12-11(15)9-4-8(2)16-6-9/h7-9H,3-6H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid?
3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 114824539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).