2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C20H38N4O6 — CID 142939665

IUPAC2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCNCCN(CC(=O)O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H38N4O6/c1-19(2,3)29-17(27)23-10-8-21-7-9-22(15-16(25)26)11-12-24(14-13-23)18(28)30-20(4,5)6/h21H,7-15H2,1-6H3,(H,25,26)
InChIKeyVPSYOFDHQVFOHT-UHFFFAOYSA-N
MW430.55 g/mol
LogP1.45
Rot. Bonds2

About 2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 142939665) has the molecular formula C20H38N4O6 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID142939665
Molecular FormulaC20H38N4O6
Molecular Weight430.55 g/mol
Exact Mass430.28
IUPAC Name2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCNCCN(CC(=O)O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H38N4O6/c1-19(2,3)29-17(27)23-10-8-21-7-9-22(15-16(25)26)11-12-24(14-13-23)18(28)30-20(4,5)6/h21H,7-15H2,1-6H3,(H,25,26)
InChIKeyVPSYOFDHQVFOHT-UHFFFAOYSA-N
XLogP1.45
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
ethane;2-piperazin-1-ylacetic acid
CID 143723779
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid
CID 123348269
tert-butyl 3-methyl-4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]piperazine-1-carboxylate;methane;1-methyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 158810392
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
2-[4-(2-methyl-2-piperazin-1-ylpropanoyl)piperazin-1-yl]acetic acid
CID 80547819
trisodium;2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 174236195

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 142939665) is 2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCNCCN(CC(=O)O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is VPSYOFDHQVFOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O6/c1-19(2,3)29-17(27)23-10-8-21-7-9-22(15-16(25)26)11-12-24(14-13-23)18(28)30-20(4,5)6/h21H,7-15H2,1-6H3,(H,25,26).
What are the key properties of 2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 430.55 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 142939665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).