34E

(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine

Created:	2014-06-16
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	2
Bond Count	46
Aromatic Bond Count	0

2D diagram of 34E

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Chemical Component Summary
Name	(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
Systematic Name (OpenEye OEToolkits)	(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid
Formula	C₁₃ H₂₇ N₃ O₃
Molecular Weight	273.372
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC)C(C)CN1CCN(CCOC)CC1
SMILES	CACTVS	3.385	CN[CH]([CH](C)CN1CCN(CCOC)CC1)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(CN1CCN(CC1)CCOC)C(C(=O)O)NC
Canonical SMILES	CACTVS	3.385	CN[C@@H]([C@H](C)CN1CCN(CCOC)CC1)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H](CN1CCN(CC1)CCOC)[C@@H](C(=O)O)NC
InChI	InChI	1.03	InChI=1S/C13H27N3O3/c1-11(12(14-2)13(17)18)10-16-6-4-15(5-7-16)8-9-19-3/h11-12,14H,4-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
InChIKey	InChI	1.03	KSHUFKQZYPCTRB-NEPJUHHUSA-N

Related Resource References

Resource Name	Reference
PubChem	137348121

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