3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid

C13H17NO4 — CID 2942249

IUPAC3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)COc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCLSLDFKGBNDDJJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.29
Rot. Bonds6

About 3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid

3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid (PubChem CID 2942249) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid
PubChem CID2942249
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid
SMILESCC(C)C(NC(=O)COc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyCLSLDFKGBNDDJJ-UHFFFAOYSA-N
XLogP1.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid (CID 2942249) is 3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid is CC(C)C(NC(=O)COc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
The InChIKey is CLSLDFKGBNDDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-phenoxyacetyl)amino]butanoic acid is sourced from PubChem (CID 2942249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).