2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid

C16H23NO4 — CID 119250425

IUPAC2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid
SMILESCC(CCOc1ccccc1)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C16H23NO4/c1-12(9-10-21-13-7-5-4-6-8-13)14(18)17-11-16(2,3)15(19)20/h4-8,12H,9-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPGBGPZVPUHXRCK-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.32
Rot. Bonds8

About 2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid

2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid (PubChem CID 119250425) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid
PubChem CID119250425
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid
SMILESCC(CCOc1ccccc1)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C16H23NO4/c1-12(9-10-21-13-7-5-4-6-8-13)14(18)17-11-16(2,3)15(19)20/h4-8,12H,9-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPGBGPZVPUHXRCK-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-2,3-dimethylbutyl)-2-methyl-4-phenoxybutanamide
CID 111499105
N-(2-hydroxy-2-thiophen-2-ylpropyl)-2-methyl-4-phenoxybutanamide
CID 111519603
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-phenoxybutanamide
CID 111539402
N-[(1-hydroxycyclopentyl)methyl]-2-methyl-4-phenoxybutanamide
CID 111499089
2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid
CID 119224246
2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
CID 79623125
5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110538
propan-2-yl 2-methyl-4-phenoxybutanoate
CID 174931468
3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 119250044
N-(2-hydroxy-2-methylpropyl)-N,2-dimethyl-4-phenoxybutanamide
CID 111698199
(2R)-2-methyl-N-morpholin-4-yl-4-phenoxybutanamide
CID 95901650
2-methyl-N-morpholin-4-yl-4-phenoxybutanamide
CID 71985237

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid (CID 119250425) is 2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid is CC(CCOc1ccccc1)C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid?
The InChIKey is PGBGPZVPUHXRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(9-10-21-13-7-5-4-6-8-13)14(18)17-11-16(2,3)15(19)20/h4-8,12H,9-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid?
2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid is sourced from PubChem (CID 119250425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).