3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane

C21H33NO4 — CID 143819489

IUPAC3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane
SMILESCC.CC.CC(C)(C)OC(=O)CC(CC(=O)O)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H21NO4.2C2H6/c1-17(2,3)22-16(21)10-14(9-15(19)20)8-12-4-6-13(11-18)7-5-12;2*1-2/h4-7,14H,8-10H2,1-3H3,(H,19,20);2*1-2H3
InChIKeyKMLPLZLJIRQXMN-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.98
Rot. Bonds6

About 3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane

3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane (PubChem CID 143819489) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane
PubChem CID143819489
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane
SMILESCC.CC.CC(C)(C)OC(=O)CC(CC(=O)O)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H21NO4.2C2H6/c1-17(2,3)22-16(21)10-14(9-15(19)20)8-12-4-6-13(11-18)7-5-12;2*1-2/h4-7,14H,8-10H2,1-3H3,(H,19,20);2*1-2H3
InChIKeyKMLPLZLJIRQXMN-UHFFFAOYSA-N
XLogP4.98
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923711
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
CID 157400335
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate
CID 157153088
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
CID 86866922
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl (3R)-3-cyano-4-[4-(3-cyanophenyl)phenyl]butanoate
CID 58392913
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
tert-butyl N-[3-(4-cyanophenyl)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 21070243
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 57214197

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane?
The IUPAC name of 3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane (CID 143819489) is 3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane?
The canonical SMILES for 3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane is CC.CC.CC(C)(C)OC(=O)CC(CC(=O)O)Cc1ccc(C#N)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane?
The InChIKey is KMLPLZLJIRQXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.2C2H6/c1-17(2,3)22-16(21)10-14(9-15(19)20)8-12-4-6-13(11-18)7-5-12;2*1-2/h4-7,14H,8-10H2,1-3H3,(H,19,20);2*1-2H3.
What are the key properties of 3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane?
3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane has a molecular weight of 363.50 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane is sourced from PubChem (CID 143819489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).