(3R,4S)-3-cyano-4,5-diphenylpentanoic acid

C18H17NO2 — CID 7316074

IUPAC(3R,4S)-3-cyano-4,5-diphenylpentanoic acid
SMILESN#C[C@H](CC(=O)O)[C@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c19-13-16(12-18(20)21)17(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10,16-17H,11-12H2,(H,20,21)/t16-,17+/m0/s1
InChIKeyNZQVHSSRRPRSOJ-DLBZAZTESA-N
MW279.34 g/mol
LogP3.63
Rot. Bonds6

About (3R,4S)-3-cyano-4,5-diphenylpentanoic acid

(3R,4S)-3-cyano-4,5-diphenylpentanoic acid (PubChem CID 7316074) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3R,4S)-3-cyano-4,5-diphenylpentanoic acid.

Molecular Properties

Compound Name(3R,4S)-3-cyano-4,5-diphenylpentanoic acid
PubChem CID7316074
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(3R,4S)-3-cyano-4,5-diphenylpentanoic acid
SMILESN#C[C@H](CC(=O)O)[C@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c19-13-16(12-18(20)21)17(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10,16-17H,11-12H2,(H,20,21)/t16-,17+/m0/s1
InChIKeyNZQVHSSRRPRSOJ-DLBZAZTESA-N
XLogP3.63
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-2-benzyl-4-hydroxy-3-phenylbutanenitrile
CID 11288187
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
CID 12834969
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
4-methyl-3-phenylpentanoic acid
CID 3249521
4-cyano-3,4-diphenylbutanoate
CID 20501978
(2R,3S)-3,4-diphenylbutan-2-ol
CID 166439857
3-chloro-4-phenylbutanoic acid
CID 22472024
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
(2S)-2-cyano-3-phenylpropanoate
CID 6928308
2-methyl-3-phenylpropanoyl cyanide
CID 130030635

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-cyano-4,5-diphenylpentanoic acid?
The IUPAC name of (3R,4S)-3-cyano-4,5-diphenylpentanoic acid (CID 7316074) is (3R,4S)-3-cyano-4,5-diphenylpentanoic acid.
What is the SMILES notation for (3R,4S)-3-cyano-4,5-diphenylpentanoic acid?
The canonical SMILES for (3R,4S)-3-cyano-4,5-diphenylpentanoic acid is N#C[C@H](CC(=O)O)[C@H](Cc1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4S)-3-cyano-4,5-diphenylpentanoic acid?
The InChIKey is NZQVHSSRRPRSOJ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H17NO2/c19-13-16(12-18(20)21)17(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14/h1-10,16-17H,11-12H2,(H,20,21)/t16-,17+/m0/s1.
What are the key properties of (3R,4S)-3-cyano-4,5-diphenylpentanoic acid?
(3R,4S)-3-cyano-4,5-diphenylpentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-cyano-4,5-diphenylpentanoic acid is sourced from PubChem (CID 7316074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).