D66

N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-L-leucine

Created:	2011-01-11
Last modified:	2021-03-01

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1 entries where D66 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	3
Bond Count	50
Aromatic Bond Count	6

2D diagram of D66

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Chemical Component Summary
Name	N-[(2S,3R)-3-amino-2-hydroxy-4-(4-methoxyphenyl)butanoyl]-L-leucine
Synonyms	Bestatin-derivative 7c
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[(2S,3R)-3-azanyl-2-hydroxy-4-(4-methoxyphenyl)butanoyl]amino]-4-methyl-pentanoic acid
Formula	C₁₇ H₂₆ N₂ O₅
Molecular Weight	338.399
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)C(O)C(N)Cc1ccc(OC)cc1)CC(C)C
SMILES	CACTVS	3.370	COc1ccc(C[CH](N)[CH](O)C(=O)N[CH](CC(C)C)C(O)=O)cc1
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccc(cc1)OC)N)O
Canonical SMILES	CACTVS	3.370	COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccc(cc1)OC)N)O
InChI	InChI	1.03	InChI=1S/C17H26N2O5/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-11-4-6-12(24-3)7-5-11/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+,15+/m1/s1
InChIKey	InChI	1.03	CIXFVWODUHVKQG-ILXRZTDVSA-N

Related Resource References

Resource Name	Reference
PubChem	12945733, 72200380
ChEMBL	CHEMBL1614913

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