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

C13H23NO4 — CID 110837566

IUPAC3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid
SMILESCN(C(=O)CC1CCCCO1)C(C)(C)CC(=O)O
InChIInChI=1S/C13H23NO4/c1-13(2,9-12(16)17)14(3)11(15)8-10-6-4-5-7-18-10/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyKSJWHRJYBUIULA-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.66
Rot. Bonds5

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

3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid (PubChem CID 110837566) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid
PubChem CID110837566
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid
SMILESCN(C(=O)CC1CCCCO1)C(C)(C)CC(=O)O
InChIInChI=1S/C13H23NO4/c1-13(2,9-12(16)17)14(3)11(15)8-10-6-4-5-7-18-10/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyKSJWHRJYBUIULA-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 6556828
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2-methyl-3-[methyl-[2-(oxolan-2-yl)acetyl]amino]propanoic acid
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2-[methyl-[2-(oxolan-2-yl)acetyl]amino]butanoic acid
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N-benzyl-N-methyl-2-(oxan-2-yl)acetamide
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ethyl 2-(oxepan-2-yl)acetate
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N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(oxolan-2-yl)acetamide
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N-(1-chloropropan-2-yl)-N-methyl-2-(oxolan-2-yl)acetamide
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CID 64701256

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid (CID 110837566) is 3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid is CN(C(=O)CC1CCCCO1)C(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid?
The InChIKey is KSJWHRJYBUIULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,9-12(16)17)14(3)11(15)8-10-6-4-5-7-18-10/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid?
3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[methyl-[2-(oxan-2-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 110837566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).