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

C11H19NO4 — CID 114824533

IUPAC2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
SMILESCC1CC(C(=O)NCCC(C)C(=O)O)CO1
InChIInChI=1S/C11H19NO4/c1-7(11(14)15)3-4-12-10(13)9-5-8(2)16-6-9/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyLLLJXNLJFNGNNK-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.64
Rot. Bonds5

About 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid

2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid (PubChem CID 114824533) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
PubChem CID114824533
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
SMILESCC1CC(C(=O)NCCC(C)C(=O)O)CO1
InChIInChI=1S/C11H19NO4/c1-7(11(14)15)3-4-12-10(13)9-5-8(2)16-6-9/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyLLLJXNLJFNGNNK-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-(4-hydroxypentan-2-yl)-5-methyloxolane-3-carboxamide
CID 114826255
4,4,4-Trifluoro-3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]butanoic acid
CID 167940365
Aquimarin E
CID 170990565
2-(2-Acetamidoethyl)-3-hydroxypentanoic acid
CID 123934481
2,5-Dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid
CID 145278694
2,5-Dimethyl-4-(methylcarbamoyl)oxolane-3-carboxylic acid;ethane
CID 145278702
[(2S)-2-carbamoylpentyl] 5-oxopyrrolidine-3-carboxylate
CID 150610766
2-Methyl-4-oxo-2-propan-2-yl-4-(3-propan-2-yloxypropylamino)butanoic acid
CID 54867520
2,2-Diethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
CID 54917059
2-Methyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]-2-propan-2-ylbutanoic acid
CID 54917060
2-Methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-propan-2-ylbutanoic acid
CID 54933492
2,2-Diethyl-4-oxo-4-(oxolan-3-ylmethylamino)butanoic acid
CID 54933539

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid (CID 114824533) is 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid is CC1CC(C(=O)NCCC(C)C(=O)O)CO1.
What is the InChIKey of 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid?
The InChIKey is LLLJXNLJFNGNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(11(14)15)3-4-12-10(13)9-5-8(2)16-6-9/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid?
2-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 2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 114824533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).