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

C22H42N4O6 — CID 166898539

IUPAC2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESCCC(C)(C)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1
InChIInChI=1S/C22H42N4O6/c1-4-22(2,3)18-26-10-6-9-24(16-20(29)30)12-11-23(15-19(27)28)7-5-8-25(13-14-26)17-21(31)32/h4-18H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeySTHAVKNDUGNZTJ-UHFFFAOYSA-N
MW458.60 g/mol
LogP0.68
Rot. Bonds9

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

2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 166898539) has the molecular formula C22H42N4O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID166898539
Molecular FormulaC22H42N4O6
Molecular Weight458.60 g/mol
Exact Mass458.31
IUPAC Name2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESCCC(C)(C)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1
InChIInChI=1S/C22H42N4O6/c1-4-22(2,3)18-26-10-6-9-24(16-20(29)30)12-11-23(15-19(27)28)7-5-8-25(13-14-26)17-21(31)32/h4-18H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeySTHAVKNDUGNZTJ-UHFFFAOYSA-N
XLogP0.68
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
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2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 166898539) is 2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is CCC(C)(C)CN1CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is STHAVKNDUGNZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O6/c1-4-22(2,3)18-26-10-6-9-24(16-20(29)30)12-11-23(15-19(27)28)7-5-8-25(13-14-26)17-21(31)32/h4-18H2,1-3H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 458.60 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,11-bis(carboxymethyl)-8-(2,2-dimethylbutyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 166898539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).