2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid

C18H35N3O6S — CID 154623594

IUPAC2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)(C)CCS(=O)(=O)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H35N3O6S/c1-18(2,3)4-12-28(26,27)13-11-19-5-7-20(14-16(22)23)9-10-21(8-6-19)15-17(24)25/h4-15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyQXEZHPUYBJKHBZ-UHFFFAOYSA-N
MW421.56 g/mol
LogP-0.07
Rot. Bonds9

About 2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 154623594) has the molecular formula C18H35N3O6S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID154623594
Molecular FormulaC18H35N3O6S
Molecular Weight421.56 g/mol
Exact Mass421.22
IUPAC Name2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)(C)CCS(=O)(=O)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H35N3O6S/c1-18(2,3)4-12-28(26,27)13-11-19-5-7-20(14-16(22)23)9-10-21(8-6-19)15-17(24)25/h4-15H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyQXEZHPUYBJKHBZ-UHFFFAOYSA-N
XLogP-0.07
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
CID 82892158
2-[7-(carboxymethyl)-4-(2,2-dimethylpropyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155224329
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-(4-tert-butylpiperazin-1-yl)-N-[2-(3,3-dimethylbutylsulfonyl)ethyl]ethanamine
CID 143648176
3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid
CID 106727406
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,4-diazepan-1-yl]acetic acid
CID 112590598
2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22943955
4-(2-pyrrolidin-1-ylethylsulfonyl)butanoic acid
CID 82182602
CID 157263533
CID 157263533
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 154623594) is 2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid is CC(C)(C)CCS(=O)(=O)CCN1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is QXEZHPUYBJKHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O6S/c1-18(2,3)4-12-28(26,27)13-11-19-5-7-20(14-16(22)23)9-10-21(8-6-19)15-17(24)25/h4-15H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 421.56 g/mol, XLogP of -0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-(3,3-dimethylbutylsulfonyl)ethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 154623594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).