K1T

5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid

Created:	2013-12-24
Last modified:	2014-01-22

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1 entries where K1T is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	6

2D diagram of K1T

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Chemical Component Summary
Name	5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[(2S)-2-[(4-azanylbutanoylamino)methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
Formula	C₁₉ H₂₈ N₂ O₅
Molecular Weight	364.436
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)CCCN
SMILES	CACTVS	3.385	CC(C)C[CH](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN
Canonical SMILES	CACTVS	3.385	CC(C)C[C@H](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN
InChI	InChI	1.03	InChI=1S/C19H28N2O5/c1-12(2)8-13(10-21-16(22)4-3-7-20)9-14-5-6-15-18(26-11-25-15)17(14)19(23)24/h5-6,12-13H,3-4,7-11,20H2,1-2H3,(H,21,22)(H,23,24)/t13-/m0/s1
InChIKey	InChI	1.03	RVKWMXPCIVFAJW-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
PubChem	72706082

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