(2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid

C17H15NO4 — CID 70837094

IUPAC(2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid
SMILESN#Cc1ccc(OC[C@@](O)(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H15NO4/c18-11-14-6-8-15(9-7-14)22-12-17(21,16(19)20)10-13-4-2-1-3-5-13/h1-9,21H,10,12H2,(H,19,20)/t17-/m0/s1
InChIKeyNDCDCBSIIGXBSX-KRWDZBQOSA-N
MW297.31 g/mol
LogP2.00
Rot. Bonds6

About (2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid

(2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid (PubChem CID 70837094) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid
PubChem CID70837094
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid
SMILESN#Cc1ccc(OC[C@@](O)(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H15NO4/c18-11-14-6-8-15(9-7-14)22-12-17(21,16(19)20)10-13-4-2-1-3-5-13/h1-9,21H,10,12H2,(H,19,20)/t17-/m0/s1
InChIKeyNDCDCBSIIGXBSX-KRWDZBQOSA-N
XLogP2.00
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-cyanophenoxy)methyl]-2-hydroxy-4-phenylbutanoate
CID 90936445
2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid
CID 117048107
benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 161357104
2-benzyl-2-hydroxybutanoic acid
CID 22013212
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
CID 66818728
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
2-(4-cyanophenyl)-2-methoxy-3-phenylpropanamide
CID 172727597
4-(4-benzylphenoxy)benzonitrile
CID 134587761
4-cyano-N-(4-phenylmethoxyphenyl)benzamide
CID 40610982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid?
The IUPAC name of (2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid (CID 70837094) is (2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid is N#Cc1ccc(OC[C@@](O)(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid?
The InChIKey is NDCDCBSIIGXBSX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15NO4/c18-11-14-6-8-15(9-7-14)22-12-17(21,16(19)20)10-13-4-2-1-3-5-13/h1-9,21H,10,12H2,(H,19,20)/t17-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid?
(2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid is sourced from PubChem (CID 70837094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).