(2S)-2-(4-cyanophenyl)propanoic acid

C10H9NO2 — CID 70308713

IUPAC(2S)-2-(4-cyanophenyl)propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C10H9NO2/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)/t7-/m0/s1
InChIKeyYSVNGBYVEJEXGO-ZETCQYMHSA-N
MW175.19 g/mol
LogP1.75
Rot. Bonds2

About (2S)-2-(4-cyanophenyl)propanoic acid

(2S)-2-(4-cyanophenyl)propanoic acid (PubChem CID 70308713) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is (2S)-2-(4-cyanophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-cyanophenyl)propanoic acid
PubChem CID70308713
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name(2S)-2-(4-cyanophenyl)propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C10H9NO2/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)/t7-/m0/s1
InChIKeyYSVNGBYVEJEXGO-ZETCQYMHSA-N
XLogP1.75
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
4-(3-oxopentan-2-yl)benzonitrile
CID 137429446
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
2-phenylpropanoic acid;hydrate
CID 139796091
2-chloro-2-(4-cyanophenyl)acetic acid
CID 89396840
2-[4-(cyanomethyl)phenyl]propanoic acid
CID 66893390
2-(2-amino-5-cyanophenyl)propanoic acid
CID 130135497
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
2-(3-cyano-4-methylphenyl)propanoic acid
CID 130536559
2-[4-(4-hydroxypent-1-ynyl)phenyl]propanoic acid
CID 141043575
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyanophenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-cyanophenyl)propanoic acid (CID 70308713) is (2S)-2-(4-cyanophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-cyanophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-cyanophenyl)propanoic acid is C[C@H](C(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of (2S)-2-(4-cyanophenyl)propanoic acid?
The InChIKey is YSVNGBYVEJEXGO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(4-cyanophenyl)propanoic acid?
(2S)-2-(4-cyanophenyl)propanoic acid has a molecular weight of 175.19 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyanophenyl)propanoic acid is sourced from PubChem (CID 70308713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).