3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid

C25H27NO6 — CID 108807119

IUPAC3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid
SMILESCC(=O)Oc1ccc(CC(NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)C(=O)O)cc1
InChIInChI=1S/C25H27NO6/c1-16(27)32-21-10-6-17(7-11-21)14-22(25(30)31)26-24(29)13-12-23(28)20-9-8-18-4-2-3-5-19(18)15-20/h6-11,15,22H,2-5,12-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyQLVXSEXUEYHNDZ-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.27
Rot. Bonds9

About 3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid

3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid (PubChem CID 108807119) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid
PubChem CID108807119
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid
SMILESCC(=O)Oc1ccc(CC(NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)C(=O)O)cc1
InChIInChI=1S/C25H27NO6/c1-16(27)32-21-10-6-17(7-11-21)14-22(25(30)31)26-24(29)13-12-23(28)20-9-8-18-4-2-3-5-19(18)15-20/h6-11,15,22H,2-5,12-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyQLVXSEXUEYHNDZ-UHFFFAOYSA-N
XLogP3.27
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid
CID 108795688
N-[(2R)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 154845793
(2S)-2-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119360111
3-(4-acetyloxyphenyl)-2-[3-(4-ethylphenoxy)propanoylamino]propanoic acid
CID 108807225
3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid
CID 108802907
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 46651890
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 23218299
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
3-(4-acetyloxyphenyl)-2-[3-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 108802284
N-[2-(methylamino)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;hydrochloride
CID 119504083
(2R)-2-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 119367142

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid (CID 108807119) is 3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid is CC(=O)Oc1ccc(CC(NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)C(=O)O)cc1.
What is the InChIKey of 3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid?
The InChIKey is QLVXSEXUEYHNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-16(27)32-21-10-6-17(7-11-21)14-22(25(30)31)26-24(29)13-12-23(28)20-9-8-18-4-2-3-5-19(18)15-20/h6-11,15,22H,2-5,12-14H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid?
3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid has a molecular weight of 437.49 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxyphenyl)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 108807119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).