4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid

C18H30N4O2 — CID 141113240

IUPAC4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
SMILESO=C(O)C(CCc1ccccc1)N1CCNCCNCCNCC1
InChIInChI=1S/C18H30N4O2/c23-18(24)17(7-6-16-4-2-1-3-5-16)22-14-12-20-10-8-19-9-11-21-13-15-22/h1-5,17,19-21H,6-15H2,(H,23,24)
InChIKeyJGQIDDOKMGTCFS-UHFFFAOYSA-N
MW334.46 g/mol
LogP0.16
Rot. Bonds5

About 4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid

4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid (PubChem CID 141113240) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid.

Molecular Properties

Compound Name4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
PubChem CID141113240
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
SMILESO=C(O)C(CCc1ccccc1)N1CCNCCNCCNCC1
InChIInChI=1S/C18H30N4O2/c23-18(24)17(7-6-16-4-2-1-3-5-16)22-14-12-20-10-8-19-9-11-21-13-15-22/h1-5,17,19-21H,6-15H2,(H,23,24)
InChIKeyJGQIDDOKMGTCFS-UHFFFAOYSA-N
XLogP0.16
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1,4-diazepan-1-yl)-4-phenylbutanoate
CID 62879745
4-(4-aminophenyl)-2-[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 18913801
2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
CID 114920814
4-oxo-4-phenyl-2-piperazin-1-ylbutanoic acid
CID 71676843
2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium
CID 175945589
2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
CID 57254174
piperazine;2-piperazin-1-ylhexanedioic acid
CID 157149096
2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid
CID 154771264
2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid
CID 174209258
4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid
CID 154872176
(2R)-2-piperazin-1-ylbutanoic acid
CID 7200835
(2S)-2-phenyl-2-piperazin-1-ylacetic acid
CID 93409057

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid?
The IUPAC name of 4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid (CID 141113240) is 4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid.
What is the SMILES notation for 4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid?
The canonical SMILES for 4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid is O=C(O)C(CCc1ccccc1)N1CCNCCNCCNCC1.
What is the InChIKey of 4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid?
The InChIKey is JGQIDDOKMGTCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c23-18(24)17(7-6-16-4-2-1-3-5-16)22-14-12-20-10-8-19-9-11-21-13-15-22/h1-5,17,19-21H,6-15H2,(H,23,24).
What are the key properties of 4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid?
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid has a molecular weight of 334.46 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid is sourced from PubChem (CID 141113240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).