2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid

C18H25N3O6 — CID 176507613

IUPAC2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C18H25N3O6/c22-16(23)10-20(9-13-5-3-4-8-19-13)14-6-1-2-7-15(14)21(11-17(24)25)12-18(26)27/h3-5,8,14-15H,1-2,6-7,9-12H2,(H,22,23)(H,24,25)(H,26,27)/t14-,15-/m1/s1
InChIKeyAFMGOFCSZPMWOA-HUUCEWRRSA-N
MW379.41 g/mol
LogP0.75
Rot. Bonds10

About 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid

2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 176507613) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID176507613
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C18H25N3O6/c22-16(23)10-20(9-13-5-3-4-8-19-13)14-6-1-2-7-15(14)21(11-17(24)25)12-18(26)27/h3-5,8,14-15H,1-2,6-7,9-12H2,(H,22,23)(H,24,25)(H,26,27)/t14-,15-/m1/s1
InChIKeyAFMGOFCSZPMWOA-HUUCEWRRSA-N
XLogP0.75
TPSA131.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid with MolForge

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Related Compounds

2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 171527444
1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 91027062
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane
CID 162280673
2-[cyclopentyl(2-pyridin-2-ylethyl)amino]acetic acid
CID 60892049
carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium
CID 171527512
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid
CID 137390635
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
2-[[(1S,2S)-2-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]cyclohexyl]-[(6-methyl-2-pyridinyl)methyl]amino]acetic acid
CID 154815678
3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid
CID 171527506
2-[[(2S)-2-[(3-ethyl-2-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]cyclohexyl]-(2-methoxy-2-oxoethyl)amino]acetic acid
CID 155766814
2-[[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetate;hydron;manganese(2+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 176507623
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid (CID 176507613) is 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)Cc1ccccn1.
What is the InChIKey of 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is AFMGOFCSZPMWOA-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25N3O6/c22-16(23)10-20(9-13-5-3-4-8-19-13)14-6-1-2-7-15(14)21(11-17(24)25)12-18(26)27/h3-5,8,14-15H,1-2,6-7,9-12H2,(H,22,23)(H,24,25)(H,26,27)/t14-,15-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 379.41 g/mol, XLogP of 0.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 176507613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).