2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid

C14H19NO3 — CID 167352354

IUPAC2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid
SMILES[2H]NC(=O)Cc1ccc(CC(C)(CC)C(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-3-14(2,13(17)18)9-11-6-4-10(5-7-11)8-12(15)16/h4-7H,3,8-9H2,1-2H3,(H2,15,16)(H,17,18)/i/hD
InChIKeyJWUHQAJVIJANDR-DYCDLGHISA-N
MW250.32 g/mol
LogP1.76
Rot. Bonds6

About 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid

2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid (PubChem CID 167352354) has the molecular formula C14H19NO3 and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid
PubChem CID167352354
Molecular FormulaC14H19NO3
Molecular Weight250.32 g/mol
Exact Mass250.14
IUPAC Name2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid
SMILES[2H]NC(=O)Cc1ccc(CC(C)(CC)C(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-3-14(2,13(17)18)9-11-6-4-10(5-7-11)8-12(15)16/h4-7H,3,8-9H2,1-2H3,(H2,15,16)(H,17,18)/i/hD
InChIKeyJWUHQAJVIJANDR-DYCDLGHISA-N
XLogP1.76
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid (CID 167352354) is 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid is [2H]NC(=O)Cc1ccc(CC(C)(CC)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid?
The InChIKey is JWUHQAJVIJANDR-DYCDLGHISA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-14(2,13(17)18)9-11-6-4-10(5-7-11)8-12(15)16/h4-7H,3,8-9H2,1-2H3,(H2,15,16)(H,17,18)/i/hD.
What are the key properties of 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid?
2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid has a molecular weight of 250.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 167352354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).