N-[(1,1-Dimethylethoxy)Carbonyl]-4-Methyl-D-Phenylalanine

CAS: 80102-27-8 | C15H21NO4

Loading 3D structure...

CAS Registry Number: 80102-27-8

Molecular Formula: C15H21NO4

Molecular Mass: 279.34 g/mol

N-[(1,1-Dimethylethoxy)Carbonyl]-4-Methyl-D-Phenylalanine

D-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-methyl-

N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine

(R)-2-[(tert-Butoxycarbonyl)amino]-3-(4-methylphenyl)propionic acid

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

InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/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	279.34 g/mol	CAS Common Chemistry
	279.336 g/mol	RDKit
	279.147058152 g/mol	RDKit
Canonical SMILES	O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(C=C1)C	CAS Common Chemistry
InChI	InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=JYRWNPUFECDJCX-GFCCVEGCSA-N	CAS Common Chemistry
Name	N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	79.12 Å²	RDKit
LogP	2.7198200000000003	RDKit
Molar Refractivity	77.20860000000005	RDKit