4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid

C12H26N4O2 — CID 23078917

IUPAC4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
SMILESO=C(O)CCCN1CCNCCNCCNCC1
InChIInChI=1S/C12H26N4O2/c17-12(18)2-1-9-16-10-7-14-5-3-13-4-6-15-8-11-16/h13-15H,1-11H2,(H,17,18)
InChIKeyMZPGOTKCFOCOBS-UHFFFAOYSA-N
MW258.37 g/mol
LogP-1.06
Rot. Bonds4

About 4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid

4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid (PubChem CID 23078917) has the molecular formula C12H26N4O2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
PubChem CID23078917
Molecular FormulaC12H26N4O2
Molecular Weight258.37 g/mol
Exact Mass258.21
IUPAC Name4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
SMILESO=C(O)CCCN1CCNCCNCCNCC1
InChIInChI=1S/C12H26N4O2/c17-12(18)2-1-9-16-10-7-14-5-3-13-4-6-15-8-11-16/h13-15H,1-11H2,(H,17,18)
InChIKeyMZPGOTKCFOCOBS-UHFFFAOYSA-N
XLogP-1.06
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Isoputreanine
CID 171763
4,4-Bis(N,N-dibutyric acid)
CID 4072500
4-(Piperazin-1-YL)butanoic acid
CID 19758953
(Ethylendiimino)-dibutyric acid
CID 53815926
4-(6-Aminohexylamino)butanoic acid
CID 153791974
4-[2-(2-Aminoethylamino)ethylamino]butanoic acid
CID 175033060
4-{[2-(Diethylamino)ethyl]amino}-4-oxobutanoic acid
CID 338375
4-{[2-(Dimethylamino)ethyl]amino}-4-oxobutanoic acid
CID 5138283
(2S)-2-amino-4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 12182633
4-{[2-(Methylamino)ethyl](2,2,2-trifluoroethyl)amino}butanoic acid
CID 165791626
Azane;4-[2-(3-carboxypropanoylamino)ethylamino]-4-oxobutanoic acid
CID 170847055
4-(Butylamino)butanoic acid
CID 12388043

Frequently Asked Questions

What is the IUPAC name of 4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid?
The IUPAC name of 4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid (CID 23078917) is 4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid.
What is the SMILES notation for 4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid?
The canonical SMILES for 4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid is O=C(O)CCCN1CCNCCNCCNCC1.
What is the InChIKey of 4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid?
The InChIKey is MZPGOTKCFOCOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O2/c17-12(18)2-1-9-16-10-7-14-5-3-13-4-6-15-8-11-16/h13-15H,1-11H2,(H,17,18).
What are the key properties of 4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid?
4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid has a molecular weight of 258.37 g/mol, XLogP of -1.06, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid is sourced from PubChem (CID 23078917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).