N-[(1,1-Dimethylethoxy)Carbonyl]-O-(1,1-Dimethylethyl)-L-Threonine

CAS: 13734-40-2 | C13H25NO5

Loading 3D structure...

CAS Registry Number: 13734-40-2

Molecular Formula: C13H25NO5

Molecular Mass: 275.35 g/mol

N-[(1,1-Dimethylethoxy)Carbonyl]-O-(1,1-Dimethylethyl)-L-Threonine

L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-

Butyric acid, 3-tert-butoxy-2-(carboxyamino)-, N-tert-butyl ester, L-

N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-L-threonine

(2S,3R)-3-tert-Butoxy-2-[(tert-butoxycarbonyl)amino]butanoic acid

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

InChI=1S/C13H25NO5/c1-8(18-12(2,3)4)9(10(15)16)14-11(17)19-13(5,6)7/h8-9H,1-7H3,(H,14,17)(H,15,16)/t8-,9+/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	275.35 g/mol	CAS Common Chemistry
	275.34499999999997 g/mol	RDKit
	275.17327290000003 g/mol	RDKit
Canonical SMILES	O=C(OC(C)(C)C)NC(C(=O)O)C(OC(C)(C)C)C	CAS Common Chemistry
InChI	InChI=1S/C13H25NO5/c1-8(18-12(2,3)4)9(10(15)16)14-11(17)19-13(5,6)7/h8-9H,1-7H3,(H,14,17)(H,15,16)/t8-,9+/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=LKRXXARJBFBMCE-BDAKNGLRSA-N	CAS Common Chemistry
Name	N-[(1,1-Dimethylethoxy)carbonyl]-O-(1,1-dimethylethyl)-L-threonine	CAS Common Chemistry
Heavy Atom Count	19	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	88.35000000000001 Å²	RDKit
LogP	2.3723	RDKit
Molar Refractivity	72.62560000000005	RDKit