4-Benzoyl-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanine

CAS: 104504-43-0 | C21H23NO5

Loading 3D structure...

CAS Registry Number: 104504-43-0

Molecular Formula: C21H23NO5

Molecular Mass: 369.42 g/mol

4-Benzoyl-N-[(1,1-Dimethylethoxy)Carbonyl]-L-Phenylalanine

L-Phenylalanine, 4-benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-

4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine

CC(C)(C)OC(O)=N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O

InChI=1S/C21H23NO5/c1-21(2,3)27-20(26)22-17(19(24)25)13-14-9-11-16(12-10-14)18(23)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,26)(H,24,25)/t17-/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	369.42 g/mol	CAS Common Chemistry
	369.41700000000003 g/mol	RDKit
	369.157622836 g/mol	RDKit
Canonical SMILES	O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(C=C1)C(=O)C=2C=CC=CC2	CAS Common Chemistry
InChI	InChI=1S/C21H23NO5/c1-21(2,3)27-20(26)22-17(19(24)25)13-14-9-11-16(12-10-14)18(23)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1	CAS Common Chemistry
InChI Key	InChIKey=HIQJNYPOWPXYIC-KRWDZBQOSA-N	CAS Common Chemistry
Name	4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine	CAS Common Chemistry
Heavy Atom Count	27	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	6	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	96.19000000000001 Å²	RDKit
LogP	3.642400000000002	RDKit
Molar Refractivity	102.34610000000006	RDKit