2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid

C16H24N2O8 — CID 15886776

IUPAC2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H]1C2CCC(CC2)[C@@H]1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H24N2O8/c19-11(20)5-17(6-12(21)22)15-9-1-2-10(4-3-9)16(15)18(7-13(23)24)8-14(25)26/h9-10,15-16H,1-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t9?,10?,15-,16+
InChIKeyJYSRLQVGXFYTOP-RBXGKJPGSA-N
MW372.37 g/mol
LogP-0.51
Rot. Bonds10

About 2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid

2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid (PubChem CID 15886776) has the molecular formula C16H24N2O8 and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid
PubChem CID15886776
Molecular FormulaC16H24N2O8
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Name2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H]1C2CCC(CC2)[C@@H]1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H24N2O8/c19-11(20)5-17(6-12(21)22)15-9-1-2-10(4-3-9)16(15)18(7-13(23)24)8-14(25)26/h9-10,15-16H,1-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t9?,10?,15-,16+
InChIKeyJYSRLQVGXFYTOP-RBXGKJPGSA-N
XLogP-0.51
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid (CID 15886776) is 2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)[C@@H]1C2CCC(CC2)[C@@H]1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is JYSRLQVGXFYTOP-RBXGKJPGSA-N. The full InChI is InChI=1S/C16H24N2O8/c19-11(20)5-17(6-12(21)22)15-9-1-2-10(4-3-9)16(15)18(7-13(23)24)8-14(25)26/h9-10,15-16H,1-8H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t9?,10?,15-,16+.
What are the key properties of 2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid?
2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 372.37 g/mol, XLogP of -0.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-3-[bis(carboxymethyl)amino]-2-bicyclo[2.2.2]octanyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 15886776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).