2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid

C17H31N3O8 — CID 101053388

IUPAC2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCOCCOCC1
InChIInChI=1S/C17H31N3O8/c21-15(22)12-18-2-1-3-19(13-16(23)24)6-8-27-10-11-28-9-7-20(5-4-18)14-17(25)26/h1-14H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyGYISTZDQAKCTEO-UHFFFAOYSA-N
MW405.45 g/mol
LogP-1.42
Rot. Bonds6

About 2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid

2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid (PubChem CID 101053388) has the molecular formula C17H31N3O8 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid.

Molecular Properties

Compound Name2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
PubChem CID101053388
Molecular FormulaC17H31N3O8
Molecular Weight405.45 g/mol
Exact Mass405.21
IUPAC Name2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCOCCOCC1
InChIInChI=1S/C17H31N3O8/c21-15(22)12-18-2-1-3-19(13-16(23)24)6-8-27-10-11-28-9-7-20(5-4-18)14-17(25)26/h1-14H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyGYISTZDQAKCTEO-UHFFFAOYSA-N
XLogP-1.42
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid with MolForge

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Related Compounds

2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
CID 156838378
2-[4-(carboxymethyl)-10-(3-oxobutyl)-1-oxa-4,7,10-triazacyclododec-7-yl]acetic acid
CID 164874664
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
1,3-dimorpholin-4-ylpropan-2-one
CID 139559066
CID 59303797
CID 59303797
2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
CID 177180510
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 166898539
2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate
CID 139142546
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221

Frequently Asked Questions

What is the IUPAC name of 2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid?
The IUPAC name of 2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid (CID 101053388) is 2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid.
What is the SMILES notation for 2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid?
The canonical SMILES for 2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid is O=C(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCOCCOCC1.
What is the InChIKey of 2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid?
The InChIKey is GYISTZDQAKCTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O8/c21-15(22)12-18-2-1-3-19(13-16(23)24)6-8-27-10-11-28-9-7-20(5-4-18)14-17(25)26/h1-14H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid?
2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid has a molecular weight of 405.45 g/mol, XLogP of -1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,14-bis(carboxymethyl)-1,4-dioxa-7,10,14-triazacyclohexadec-10-yl]acetic acid is sourced from PubChem (CID 101053388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).