2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid

C16H23NO3 — CID 63703801

IUPAC2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid
SMILESCC(=O)N(C(C)C)C(C)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-12(2)17(13(3)18)16(4,15(19)20)11-10-14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3,(H,19,20)
InChIKeyVWTAJGOWIRISLT-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.72
Rot. Bonds6

About 2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid

2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid (PubChem CID 63703801) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid
PubChem CID63703801
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid
SMILESCC(=O)N(C(C)C)C(C)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO3/c1-12(2)17(13(3)18)16(4,15(19)20)11-10-14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3,(H,19,20)
InChIKeyVWTAJGOWIRISLT-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid
CID 63704057
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
2,2,3-trimethyl-5-phenylpentanoic acid
CID 66734335
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
2-(aminomethyl)-3-methyl-2-(2-phenylethyl)butanoic acid
CID 106488584
2-[butan-2-yl(methyl)amino]-2-methyl-3-phenylpropanoic acid
CID 114992824
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
N-benzyl-N-propan-2-ylacetamide
CID 23534449
(2S)-2-[acetyl(tert-butyl)amino]-N-benzylpropanamide
CID 70458040
2-hydroxy-4-oxo-2-(2-phenylethyl)pentanoic acid
CID 22937872
2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate
CID 71092180

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid?
The IUPAC name of 2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid (CID 63703801) is 2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid?
The canonical SMILES for 2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid is CC(=O)N(C(C)C)C(C)(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid?
The InChIKey is VWTAJGOWIRISLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)17(13(3)18)16(4,15(19)20)11-10-14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3,(H,19,20).
What are the key properties of 2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid?
2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid is sourced from PubChem (CID 63703801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).