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

C19H25N3O8 — CID 126596590

IUPAC6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C19H25N3O8/c23-16(24)9-21(8-13-6-5-12(7-20-13)19(29)30)14-3-1-2-4-15(14)22(10-17(25)26)11-18(27)28/h5-7,14-15H,1-4,8-11H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t14-,15?/m0/s1
InChIKeyVSPMHRZZNQCQTK-MLCCFXAWSA-N
MW423.42 g/mol
LogP0.45
Rot. Bonds11

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

6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 126596590) has the molecular formula C19H25N3O8 and a molecular weight of 423.42 g/mol. Its IUPAC name is 6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID126596590
Molecular FormulaC19H25N3O8
Molecular Weight423.42 g/mol
Exact Mass423.16
IUPAC Name6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C19H25N3O8/c23-16(24)9-21(8-13-6-5-12(7-20-13)19(29)30)14-3-1-2-4-15(14)22(10-17(25)26)11-18(27)28/h5-7,14-15H,1-4,8-11H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t14-,15?/m0/s1
InChIKeyVSPMHRZZNQCQTK-MLCCFXAWSA-N
XLogP0.45
TPSA168.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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
2,2'-Bipyridine-3,3'-dicarboxylic Acid
CID 681885
6-Phenylnicotinic acid
CID 120118
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
3-Carboxy-1-(1-phenyl-vinyl)-pyridinium
CID 15446350
6-Methylnicotinic acid
CID 137860
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
6-Hydroxymethyl-nicotinic acid methyl ester
CID 789414

Frequently Asked Questions

What is the IUPAC name of 6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid (CID 126596590) is 6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid is O=C(O)CN(CC(=O)O)C1CCCC[C@@H]1N(CC(=O)O)Cc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is VSPMHRZZNQCQTK-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H25N3O8/c23-16(24)9-21(8-13-6-5-12(7-20-13)19(29)30)14-3-1-2-4-15(14)22(10-17(25)26)11-18(27)28/h5-7,14-15H,1-4,8-11H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t14-,15?/m0/s1.
What are the key properties of 6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid?
6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 423.42 g/mol, XLogP of 0.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 126596590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).