2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C22H40N4O8 — CID 129117851

IUPAC2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESCC(C)CC1CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C1
InChIInChI=1S/C22H40N4O8/c1-17(2)10-18-11-25(15-21(31)32)8-6-23(13-19(27)28)4-3-5-24(14-20(29)30)7-9-26(12-18)16-22(33)34/h17-18H,3-16H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyJKSPXTDLNBCQDE-UHFFFAOYSA-N
MW488.58 g/mol
LogP-0.40
Rot. Bonds10

About 2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 129117851) has the molecular formula C22H40N4O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID129117851
Molecular FormulaC22H40N4O8
Molecular Weight488.58 g/mol
Exact Mass488.28
IUPAC Name2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESCC(C)CC1CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C1
InChIInChI=1S/C22H40N4O8/c1-17(2)10-18-11-25(15-21(31)32)8-6-23(13-19(27)28)4-3-5-24(14-20(29)30)7-9-26(12-18)16-22(33)34/h17-18H,3-16H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyJKSPXTDLNBCQDE-UHFFFAOYSA-N
XLogP-0.40
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-(propan-2-ylamino)pentanoic acid;2-[11-(carboxymethyl)-13-(2-methylpropyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 163850411
2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid
CID 107430433
2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162453014
2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157087549
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 113490288
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309569
ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309568
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 129117851) is 2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is CC(C)CC1CN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CCN(CC(=O)O)C1.
What is the InChIKey of 2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is JKSPXTDLNBCQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O8/c1-17(2)10-18-11-25(15-21(31)32)8-6-23(13-19(27)28)4-3-5-24(14-20(29)30)7-9-26(12-18)16-22(33)34/h17-18H,3-16H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 488.58 g/mol, XLogP of -0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 129117851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).