L-Proline, N-(Methoxycarbonyl)-L-Valyl-5-Methyl-, (5S)-

CAS: 1335316-40-9 | C13H22N2O5

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CAS Registry Number: 1335316-40-9

Molecular Formula: C13H22N2O5

Molecular Mass: 286.33 g/mol

L-Proline, N-(Methoxycarbonyl)-L-Valyl-5-Methyl-, (5S)-

L-Proline, N-(methoxycarbonyl)-L-valyl-5-methyl-, (5S)-

N-[2-(S)-[(Methoxycarbonyl)amino]-3-methylbutyryl]-(5S)-5-Methyl-L-proline

COC(O)=N[C@H](C(=O)N1[C@@H](C)CC[C@H]1C(=O)O)C(C)C

InChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10-/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	286.33 g/mol	CAS Common Chemistry
	286.32800000000003 g/mol	RDKit
	286.152871804 g/mol	RDKit
Canonical SMILES	O=C(OC)NC(C(=O)N1C(C(=O)O)CCC1C)C(C)C	CAS Common Chemistry
InChI	InChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10-/m0/s1	CAS Common Chemistry
InChI Key	InChIKey=PNAXKGVRCAXIJK-GUBZILKMSA-N	CAS Common Chemistry
Name	L-Proline, N-(methoxycarbonyl)-L-valyl-5-methyl-, (5S)-	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	99.43 Å²	RDKit
LogP	1.0354999999999994	RDKit
Molar Refractivity	72.66460000000004	RDKit