2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H36N4O4 — CID 162453014

IUPAC2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(C)CCN1C
InChIInChI=1S/C18H36N4O4/c1-15(2)11-16-12-22(14-18(25)26)10-9-21(13-17(23)24)8-6-19(3)5-7-20(16)4/h15-16H,5-14H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyWHOIWVMDKLCLJT-UHFFFAOYSA-N
MW372.51 g/mol
LogP0.05
Rot. Bonds6

About 2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 162453014) has the molecular formula C18H36N4O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID162453014
Molecular FormulaC18H36N4O4
Molecular Weight372.51 g/mol
Exact Mass372.27
IUPAC Name2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(C)CCN1C
InChIInChI=1S/C18H36N4O4/c1-15(2)11-16-12-22(14-18(25)26)10-9-21(13-17(23)24)8-6-19(3)5-7-20(16)4/h15-16H,5-14H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyWHOIWVMDKLCLJT-UHFFFAOYSA-N
XLogP0.05
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157087549
2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 129117851
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[4-(2-methylpropyl)piperazin-1-yl]acetic acid;dihydrochloride
CID 53420787
2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640
2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
CID 177187558
2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22943955
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 122577878
1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one
CID 162736698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 162453014) is 2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(C)CCN1C.
What is the InChIKey of 2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is WHOIWVMDKLCLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O4/c1-15(2)11-16-12-22(14-18(25)26)10-9-21(13-17(23)24)8-6-19(3)5-7-20(16)4/h15-16H,5-14H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 372.51 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 162453014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).