2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid

C15H21NO4 — CID 63704011

IUPAC2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid
SMILESCCCN(C(C)=O)C(C(=O)O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C15H21NO4/c1-5-6-16(11(4)17)13(15(19)20)12-7-9(2)14(18)10(3)8-12/h7-8,13,18H,5-6H2,1-4H3,(H,19,20)
InChIKeyIWQOBAVUKDPOQV-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.39
Rot. Bonds5

About 2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid

2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid (PubChem CID 63704011) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid.

Molecular Properties

Compound Name2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid
PubChem CID63704011
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid
SMILESCCCN(C(C)=O)C(C(=O)O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C15H21NO4/c1-5-6-16(11(4)17)13(15(19)20)12-7-9(2)14(18)10(3)8-12/h7-8,13,18H,5-6H2,1-4H3,(H,19,20)
InChIKeyIWQOBAVUKDPOQV-UHFFFAOYSA-N
XLogP2.39
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(ethyl)amino]-2-(3,5-dichlorophenyl)acetic acid
CID 63702733
2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid
CID 102841065
2-[acetyl(propyl)amino]-2-(2,3-difluorophenyl)acetic acid
CID 63704797
4-[1-(4-hydroxy-3,5-dimethylphenyl)butyl]-2,6-dimethylphenol
CID 15570439
2-[acetyl(propyl)amino]-2-(2,3-dimethoxyphenyl)acetic acid
CID 63703746
2-(3-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 105401996
2-[acetyl(propyl)amino]-3-hydroxypropanoic acid
CID 104711278
4-[1-(4-hydroxy-3,5-dimethylphenyl)octyl]-2,6-dimethylphenol
CID 135345606
2-[acetyl(propyl)amino]octanoic acid
CID 63702958
2-[acetyl(ethyl)amino]-2-(3-ethoxy-4-hydroxyphenyl)acetic acid
CID 63701701
2-(4-methoxy-3,5-dimethylphenyl)-2-[methyl(2-methylprop-2-enyl)amino]acetic acid
CID 46998255
2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
CID 63702446

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid?
The IUPAC name of 2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid (CID 63704011) is 2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid.
What is the SMILES notation for 2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid?
The canonical SMILES for 2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid is CCCN(C(C)=O)C(C(=O)O)c1cc(C)c(O)c(C)c1.
What is the InChIKey of 2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid?
The InChIKey is IWQOBAVUKDPOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-6-16(11(4)17)13(15(19)20)12-7-9(2)14(18)10(3)8-12/h7-8,13,18H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid?
2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid has a molecular weight of 279.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid is sourced from PubChem (CID 63704011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).