6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid

C21H29N3O8 — CID 155766807

IUPAC6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCOC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)OC)Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C21H29N3O8/c1-31-19(27)12-23(10-15-8-7-14(9-22-15)21(29)30)16-5-3-4-6-17(16)24(11-18(25)26)13-20(28)32-2/h7-9,16-17H,3-6,10-13H2,1-2H3,(H,25,26)(H,29,30)/t16-,17?/m0/s1
InChIKeyZAFLXJNEKAEEDQ-BHWOMJMDSA-N
MW451.48 g/mol
LogP0.63
Rot. Bonds11

About 6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid

6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 155766807) has the molecular formula C21H29N3O8 and a molecular weight of 451.48 g/mol. Its IUPAC name is 6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID155766807
Molecular FormulaC21H29N3O8
Molecular Weight451.48 g/mol
Exact Mass451.20
IUPAC Name6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCOC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)OC)Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C21H29N3O8/c1-31-19(27)12-23(10-15-8-7-14(9-22-15)21(29)30)16-5-3-4-6-17(16)24(11-18(25)26)13-20(28)32-2/h7-9,16-17H,3-6,10-13H2,1-2H3,(H,25,26)(H,29,30)/t16-,17?/m0/s1
InChIKeyZAFLXJNEKAEEDQ-BHWOMJMDSA-N
XLogP0.63
TPSA146.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Quinolinic Acid
CID 1066
Dipropyl isocinchomeronate
CID 8693
2,5-Pyridinedicarboxylic acid
CID 7493
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
6-Phenylnicotinic acid
CID 120118
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058
Diethyl 2,5-pyridinedicarboxylate
CID 254728
2-Methyl 2,3-pyridinedicarboxylate
CID 98626
6-Methylnicotinic acid
CID 137860
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752

Frequently Asked Questions

What is the IUPAC name of 6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid (CID 155766807) is 6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid is COC(=O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)OC)Cc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is ZAFLXJNEKAEEDQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H29N3O8/c1-31-19(27)12-23(10-15-8-7-14(9-22-15)21(29)30)16-5-3-4-6-17(16)24(11-18(25)26)13-20(28)32-2/h7-9,16-17H,3-6,10-13H2,1-2H3,(H,25,26)(H,29,30)/t16-,17?/m0/s1.
What are the key properties of 6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid?
6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 0.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 155766807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).