22N

(3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

Created:	2013-08-23
Last modified:	2021-03-01

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1 entries where 22N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	3
Bond Count	44
Aromatic Bond Count	0

2D diagram of 22N

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Chemical Component Summary
Name	(3R,4S,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Synonyms	stereomutated oseltamivir carboxylate
Systematic Name (OpenEye OEToolkits)	(3R,4S,5S)-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid
Formula	C₁₄ H₂₄ N₂ O₄
Molecular Weight	284.351
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1
SMILES	CACTVS	3.385	CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O
Canonical SMILES	CACTVS	3.385	CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@@H]1NC(C)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)O[C@@H]1C=C(C[C@@H]([C@@H]1NC(=O)C)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13-/m0/s1
InChIKey	InChI	1.03	NENPYTRHICXVCS-XQQFMLRXSA-N

Related Resource References

Resource Name	Reference
PubChem	40640967, 40640966

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