MLE

N-METHYLLEUCINE

Created:	1999-07-08
Last modified:	2024-09-27

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1 entries where MLE is found as a standalone ligand104 entries where MLE is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	1
Bond Count	24
Aromatic Bond Count	0

2D diagram of MLE

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Chemical Component Summary
Name	N-METHYLLEUCINE
Systematic Name (OpenEye OEToolkits)	(2S)-4-methyl-2-(methylamino)pentanoic acid
Formula	C₇ H₁₅ N O₂
Molecular Weight	145.199
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC)CC(C)C
SMILES	CACTVS	3.370	CN[CH](CC(C)C)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CC(C(=O)O)NC
Canonical SMILES	CACTVS	3.370	CN[C@@H](CC(C)C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)C[C@@H](C(=O)O)NC
InChI	InChI	1.03	InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKey	InChI	1.03	XJODGRWDFZVTKW-LURJTMIESA-N

Related Resource References

Resource Name	Reference
PubChem	2777993, 6932358

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