2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

C18H32N4O8 — CID 22853584

IUPAC2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)NCCO)CC(=O)NCCO
InChIInChI=1S/C18H32N4O8/c23-7-5-19-15(25)9-21(10-16(26)20-6-8-24)13-3-1-2-4-14(13)22(11-17(27)28)12-18(29)30/h13-14,23-24H,1-12H2,(H,19,25)(H,20,26)(H,27,28)(H,29,30)/t13-,14-/m1/s1
InChIKeyJSMHWSCHXBLGTH-ZIAGYGMSSA-N
MW432.47 g/mol
LogP-2.71
Rot. Bonds14

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

2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (PubChem CID 22853584) has the molecular formula C18H32N4O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
PubChem CID22853584
Molecular FormulaC18H32N4O8
Molecular Weight432.47 g/mol
Exact Mass432.22
IUPAC Name2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)NCCO)CC(=O)NCCO
InChIInChI=1S/C18H32N4O8/c23-7-5-19-15(25)9-21(10-16(26)20-6-8-24)13-3-1-2-4-14(13)22(11-17(27)28)12-18(29)30/h13-14,23-24H,1-12H2,(H,19,25)(H,20,26)(H,27,28)(H,29,30)/t13-,14-/m1/s1
InChIKeyJSMHWSCHXBLGTH-ZIAGYGMSSA-N
XLogP-2.71
TPSA179.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 5-2.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (CID 22853584) is 2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)NCCO)CC(=O)NCCO.
What is the InChIKey of 2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is JSMHWSCHXBLGTH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H32N4O8/c23-7-5-19-15(25)9-21(10-16(26)20-6-8-24)13-3-1-2-4-14(13)22(11-17(27)28)12-18(29)30/h13-14,23-24H,1-12H2,(H,19,25)(H,20,26)(H,27,28)(H,29,30)/t13-,14-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 432.47 g/mol, XLogP of -2.71, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-[bis[2-(2-hydroxyethylamino)-2-oxoethyl]amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 22853584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).