2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C19H36N4O7 — CID 91490050

IUPAC2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESCC(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1
InChIInChI=1S/C19H36N4O7/c1-16(24)12-20-4-2-5-22(14-18(27)28)10-11-23(15-19(29)30)7-3-6-21(9-8-20)13-17(25)26/h16,24H,2-15H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyOLPMNVJIPCSSGO-UHFFFAOYSA-N
MW432.52 g/mol
LogP-1.38
Rot. Bonds8

About 2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 91490050) has the molecular formula C19H36N4O7 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID91490050
Molecular FormulaC19H36N4O7
Molecular Weight432.52 g/mol
Exact Mass432.26
IUPAC Name2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESCC(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1
InChIInChI=1S/C19H36N4O7/c1-16(24)12-20-4-2-5-22(14-18(27)28)10-11-23(15-19(29)30)7-3-6-21(9-8-20)13-17(25)26/h16,24H,2-15H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyOLPMNVJIPCSSGO-UHFFFAOYSA-N
XLogP-1.38
TPSA145.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid with MolForge

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Related Compounds

2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
calcium;tris(2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);gadolinium(2+);gadolinium(3+)
CID 163448358
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
1-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]propan-2-ol
CID 4961557
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 10935575
2-[4,7-bis(carboxymethyl)-10-(2-sulfanylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134517440
2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 74828821
1-(azacyclododec-1-yl)propan-2-ol
CID 58868254
iron(3+);(2S)-1-[4,7,10-tris[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
CID 164850270

Frequently Asked Questions

What is the IUPAC name of 2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 91490050) is 2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is CC(O)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is OLPMNVJIPCSSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O7/c1-16(24)12-20-4-2-5-22(14-18(27)28)10-11-23(15-19(29)30)7-3-6-21(9-8-20)13-17(25)26/h16,24H,2-15H2,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 432.52 g/mol, XLogP of -1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 91490050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).