3,4-Dichloro-N-[(1,1-Dimethylethoxy)Carbonyl]-D-Phenylalanine

CAS: 114873-13-1 | C14H17Cl2NO4

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CAS Registry Number: 114873-13-1

Molecular Formula: C14H17Cl2NO4

Molecular Mass: 334.20 g/mol

3,4-Dichloro-N-[(1,1-Dimethylethoxy)Carbonyl]-D-Phenylalanine

D-Phenylalanine, 3,4-dichloro-N-[(1,1-dimethylethoxy)carbonyl]-

3,4-Dichloro-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine

N-Boc-D-3,4-dichlorophenylalanine

N-(tert-Butoxycarbonyl)-D-3,4-dichlorophenylalanine

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

CC(C)(C)OC(O)=N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O

InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/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	334.20 g/mol	CAS Common Chemistry
	334.19900000000007 g/mol	RDKit
	333.053463384 g/mol	RDKit
Canonical SMILES	O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(Cl)C(Cl)=C1	CAS Common Chemistry
InChI	InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=UGZIQCCPEDCGGN-LLVKDONJSA-N	CAS Common Chemistry
Name	3,4-Dichloro-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine	CAS Common Chemistry
Heavy Atom Count	21	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	3.7182000000000013	RDKit
Molar Refractivity	82.49160000000005	RDKit