2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid

C16H23NO4 — CID 63704057

IUPAC2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid
SMILESCC(=O)N(C(C)C)C(C)(CCc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-11(2)17(12(3)18)16(4,15(20)21)10-9-13-5-7-14(19)8-6-13/h5-8,11,19H,9-10H2,1-4H3,(H,20,21)
InChIKeyBNMYSLKIKUWVNR-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.42
Rot. Bonds6

About 2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid

2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid (PubChem CID 63704057) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid
PubChem CID63704057
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid
SMILESCC(=O)N(C(C)C)C(C)(CCc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-11(2)17(12(3)18)16(4,15(20)21)10-9-13-5-7-14(19)8-6-13/h5-8,11,19H,9-10H2,1-4H3,(H,20,21)
InChIKeyBNMYSLKIKUWVNR-UHFFFAOYSA-N
XLogP2.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(propan-2-yl)amino]-2-methyl-4-phenylbutanoic acid
CID 63703801
4-(3,3-difluorobutyl)phenol
CID 84660566
2-ethyl-3-hydroxy-5-(4-hydroxyphenyl)-3-methylpentanoic acid
CID 62399032
4-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803460
[(2R)-1-hydroxy-4-(4-hydroxyphenyl)-2-methylbutan-2-yl]carbamic acid
CID 68992190
4-[3-[4-(3,3-dimethylbutyl)phenyl]propyl]phenol
CID 58897702
4-[4-(4-hydroxyphenyl)butan-2-yl-propan-2-ylamino]butanoic acid
CID 65058434
4-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-methylbutanoic acid
CID 55084268
4-(4-hydroxyphenyl)-2-methyl-2-(2-methylpropylamino)butanamide
CID 54892341
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid?
The IUPAC name of 2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid (CID 63704057) is 2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid?
The canonical SMILES for 2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid is CC(=O)N(C(C)C)C(C)(CCc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid?
The InChIKey is BNMYSLKIKUWVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)17(12(3)18)16(4,15(20)21)10-9-13-5-7-14(19)8-6-13/h5-8,11,19H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid?
2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(propan-2-yl)amino]-4-(4-hydroxyphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 63704057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).