2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid

C13H23NO4 — CID 120686254

IUPAC2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)C(C)C1CCOCC1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-4-13(3,12(16)17)14-11(15)9(2)10-5-7-18-8-6-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyOHBHOEOEQWECBU-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.42
Rot. Bonds5

About 2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid

2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid (PubChem CID 120686254) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
PubChem CID120686254
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)C(C)C1CCOCC1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-4-13(3,12(16)17)14-11(15)9(2)10-5-7-18-8-6-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyOHBHOEOEQWECBU-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977923
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(oxan-4-yl)propanamide
CID 109481380
2-[(3-cyclopentyl-2-methylpropanoyl)amino]-2-methylbutanoic acid
CID 119198955
N-(2-hydroxy-2,3-dimethylpentyl)-2-(oxan-4-yl)propanamide
CID 109476485
2-methyl-2-(oxolan-3-ylamino)butanoic acid
CID 79789858
4-[(2-methylpropan-2-yl)oxy]-2-[2-(oxan-4-yl)propanoylamino]butanoic acid
CID 120689181
N-(3-hydroxypropyl)-2-(oxan-4-yl)propanamide
CID 109468079
N-(1-amino-3-methylpentan-3-yl)-2-cyclopropylpropanamide
CID 106164689
4-ethyl-1-[2-(oxan-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 120688305
4-[2-(oxan-4-yl)propanoylamino]benzoic acid
CID 120684653
2-methyl-2-(oxolan-3-ylmethylamino)butanoic acid
CID 78969295
N-tert-butyl-2-(oxan-4-ylmethylamino)propanamide
CID 55210335

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid (CID 120686254) is 2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid is CCC(C)(NC(=O)C(C)C1CCOCC1)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid?
The InChIKey is OHBHOEOEQWECBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-13(3,12(16)17)14-11(15)9(2)10-5-7-18-8-6-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid?
2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(oxan-4-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 120686254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).