N-[(2′-Cyano[1,1′-Biphenyl]-4-Yl)Methyl]-L-Valine Methyl Ester

CAS: 137863-89-9 | C20H22N2O2

Loading 3D structure...

CAS Registry Number: 137863-89-9

Molecular Formula: C20H22N2O2

Molecular Mass: 322.41 g/mol

N-[(2′-Cyano[1,1′-Biphenyl]-4-Yl)Methyl]-L-Valine Methyl Ester

L-Valine, N-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-, methyl ester

N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester

(S)-Methyl 2-(((2′-cyano-[1,1′-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate

COC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C

InChI=1S/C20H22N2O2/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21/h4-11,14,19,22H,13H2,1-3H3/t19-/m0/s1

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	322.41 g/mol	CAS Common Chemistry
	322.4080000000001 g/mol	RDKit
	322.168127944 g/mol	RDKit
Canonical SMILES	N#CC=1C=CC=CC1C=2C=CC(=CC2)CNC(C(=O)OC)C(C)C	CAS Common Chemistry
InChI	InChI=1S/C20H22N2O2/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21/h4-11,14,19,22H,13H2,1-3H3/t19-/m0/s1	CAS Common Chemistry
InChI Key	InChIKey=ZQHINOUCNQKQEV-IBGZPJMESA-N	CAS Common Chemistry
Name	N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester	CAS Common Chemistry
Heavy Atom Count	24	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	6	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	62.12 Å²	RDKit
LogP	3.512480000000002	RDKit
Molar Refractivity	94.07470000000006	RDKit