3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid

C13H23NO4 — CID 110837449

IUPAC3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)CC1CCOCC1
InChIInChI=1S/C13H23NO4/c1-9(2)12(13(16)17)14(3)11(15)8-10-4-6-18-7-5-10/h9-10,12H,4-8H2,1-3H3,(H,16,17)
InChIKeyGMFRMOAIEBKPRW-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.37
Rot. Bonds5

About 3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid

3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid (PubChem CID 110837449) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid
PubChem CID110837449
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)CC1CCOCC1
InChIInChI=1S/C13H23NO4/c1-9(2)12(13(16)17)14(3)11(15)8-10-4-6-18-7-5-10/h9-10,12H,4-8H2,1-3H3,(H,16,17)
InChIKeyGMFRMOAIEBKPRW-UHFFFAOYSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

3-methyl-2-[methyl-[2-(oxan-3-yl)acetyl]amino]butanoic acid
CID 110837478
N-(3-amino-2-methylpropyl)-N-methyl-2-(oxan-4-yl)acetamide
CID 115272471
2-[(2-cyclopentylacetyl)-methylamino]propanoic acid
CID 62625647
2-[(2-cyclohexylacetyl)-methylamino]propanoic acid
CID 62627808
(2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid
CID 15677270
2-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid
CID 115181196
4-amino-3-methyl-1-(oxan-4-yl)butan-2-one
CID 116564545
2-[methyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
CID 83145675
N-(4-aminocyclohexyl)-N-methyl-2-(oxan-4-yl)acetamide
CID 115277521
2-[[2-(4,4-dimethylcyclohexyl)acetyl]-methylamino]propanoic acid
CID 120520376
2-[3-(dimethylamino)propanoyl-methylamino]-3-methylbutanoic acid
CID 110834656
2-[methyl-[3-(oxolan-3-yl)propanoyl]amino]propanoic acid
CID 119358520

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid (CID 110837449) is 3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid is CC(C)C(C(=O)O)N(C)C(=O)CC1CCOCC1.
What is the InChIKey of 3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid?
The InChIKey is GMFRMOAIEBKPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)12(13(16)17)14(3)11(15)8-10-4-6-18-7-5-10/h9-10,12H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid?
3-methyl-2-[methyl-[2-(oxan-4-yl)acetyl]amino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.37, 5 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-(oxan-4-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 110837449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).