2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid

C22H36N4O14 — CID 159682108

IUPAC2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid
SMILESO=C(CC1COCCOCCNCCOCCOCCN1CC(=O)NC(C(=O)O)C(=O)O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C22H36N4O14/c27-15(24-17(19(29)30)20(31)32)11-14-13-40-10-9-38-5-2-23-1-4-37-7-8-39-6-3-26(14)12-16(28)25-18(21(33)34)22(35)36/h14,17-18,23H,1-13H2,(H,24,27)(H,25,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyLKLZBJIBRXYLPU-UHFFFAOYSA-N
MW580.54 g/mol
LogP-3.98
Rot. Bonds10

About 2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid

2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid (PubChem CID 159682108) has the molecular formula C22H36N4O14 and a molecular weight of 580.54 g/mol. Its IUPAC name is 2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid.

Molecular Properties

Compound Name2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid
PubChem CID159682108
Molecular FormulaC22H36N4O14
Molecular Weight580.54 g/mol
Exact Mass580.22
IUPAC Name2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid
SMILESO=C(CC1COCCOCCNCCOCCOCCN1CC(=O)NC(C(=O)O)C(=O)O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C22H36N4O14/c27-15(24-17(19(29)30)20(31)32)11-14-13-40-10-9-38-5-2-23-1-4-37-7-8-39-6-3-26(14)12-16(28)25-18(21(33)34)22(35)36/h14,17-18,23H,1-13H2,(H,24,27)(H,25,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyLKLZBJIBRXYLPU-UHFFFAOYSA-N
XLogP-3.98
TPSA259.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 5-3.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-[[3-(hydroxymethyl)morpholine-4-carbonyl]amino]butanoic acid
CID 104877480
6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid
CID 175716702

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid?
The IUPAC name of 2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid (CID 159682108) is 2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid.
What is the SMILES notation for 2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid?
The canonical SMILES for 2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid is O=C(CC1COCCOCCNCCOCCOCCN1CC(=O)NC(C(=O)O)C(=O)O)NC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid?
The InChIKey is LKLZBJIBRXYLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O14/c27-15(24-17(19(29)30)20(31)32)11-14-13-40-10-9-38-5-2-23-1-4-37-7-8-39-6-3-26(14)12-16(28)25-18(21(33)34)22(35)36/h14,17-18,23H,1-13H2,(H,24,27)(H,25,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid?
2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid has a molecular weight of 580.54 g/mol, XLogP of -3.98, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-[2-(dicarboxymethylamino)-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-6-yl]acetyl]amino]propanedioic acid is sourced from PubChem (CID 159682108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).