2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid

C9H15NO4 — CID 103498793

IUPAC2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC1COC1
InChIInChI=1S/C9H15NO4/c1-5(6(2)9(12)13)8(11)10-7-3-14-4-7/h5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyCLPSZGUJHKLXHO-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.14
Rot. Bonds4

About 2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid

2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid (PubChem CID 103498793) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid
PubChem CID103498793
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC1COC1
InChIInChI=1S/C9H15NO4/c1-5(6(2)9(12)13)8(11)10-7-3-14-4-7/h5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyCLPSZGUJHKLXHO-UHFFFAOYSA-N
XLogP-0.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoic acid
CID 40532589
Methyl-4-((1-hydroxy-3-methylpentan-2-yl)amino)-3-methyl-4-oxobutanoate
CID 146684464
4-((1-Acetoxy-3-methylpentan-2-yl)amino)-3-methyl-4-oxobutanoic acid
CID 146684465
4-[[(1S)-1-carboxyethyl]amino]-2-(fluoromethyl)-3-methyl-4-oxobutanoic acid
CID 88767835
4-[2-(2,2-Difluoroethoxy)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 105907707
2,3-Dimethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
CID 113822992
4-[(2-Methoxyethyl)amino]-4-oxobutanoic acid
CID 3979402
2-(3-Carboxypropanoylamino)-3-methylbutanoic acid
CID 17386279
N-(3-Carboxypropanoyl)-D-valine
CID 40532621
4-(2-Ethoxyethylamino)-4-oxobutanoic acid
CID 43591134
N-(3-methoxycarbonyl-2-methylpropanoyl)-L-alanine
CID 53969800
(2S)-2-[(4-methoxy-2,3-dimethyl-4-oxobutanoyl)amino]propanoic acid
CID 54464438

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid (CID 103498793) is 2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NC1COC1.
What is the InChIKey of 2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid?
The InChIKey is CLPSZGUJHKLXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5(6(2)9(12)13)8(11)10-7-3-14-4-7/h5-7H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid?
2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid has a molecular weight of 201.22 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 103498793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).