5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C26H22N2O7 — CID 54217667

IUPAC5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESN#Cc1cccc2c(CC(=O)OCC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)cccc12
InChIInChI=1S/C26H22N2O7/c27-14-19-9-5-10-20-18(8-4-11-21(19)20)12-25(32)34-16-23(29)22(13-24(30)31)28-26(33)35-15-17-6-2-1-3-7-17/h1-11,22H,12-13,15-16H2,(H,28,33)(H,30,31)
InChIKeyQAIOTQBSUOZICX-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.14
Rot. Bonds10

About 5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 54217667) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is 5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID54217667
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Name5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESN#Cc1cccc2c(CC(=O)OCC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)cccc12
InChIInChI=1S/C26H22N2O7/c27-14-19-9-5-10-20-18(8-4-11-21(19)20)12-25(32)34-16-23(29)22(13-24(30)31)28-26(33)35-15-17-6-2-1-3-7-17/h1-11,22H,12-13,15-16H2,(H,28,33)(H,30,31)
InChIKeyQAIOTQBSUOZICX-UHFFFAOYSA-N
XLogP3.14
TPSA142.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309246
3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309245
5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54381028
5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54012511
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene
CID 70087109
3-(2-acetamidobutanoylamino)-5-(2-naphthalen-1-ylacetyl)oxy-4-oxopentanoic acid
CID 54523917
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid
CID 139906227
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 54217667) is 5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is N#Cc1cccc2c(CC(=O)OCC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3)cccc12.
What is the InChIKey of 5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is QAIOTQBSUOZICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O7/c27-14-19-9-5-10-20-18(8-4-11-21(19)20)12-25(32)34-16-23(29)22(13-24(30)31)28-26(33)35-15-17-6-2-1-3-7-17/h1-11,22H,12-13,15-16H2,(H,28,33)(H,30,31).
What are the key properties of 5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 474.47 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 54217667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).