3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid

C16H30N4O4 — CID 22889167

IUPAC3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
SMILESO=C(O)CCN1CCN2CCN(CCC(=O)O)CCN(CC1)CC2
InChIInChI=1S/C16H30N4O4/c21-15(22)1-3-17-5-9-19-11-7-18(4-2-16(23)24)8-12-20(10-6-17)14-13-19/h1-14H2,(H,21,22)(H,23,24)
InChIKeySHPHZRNDQWZWQC-UHFFFAOYSA-N
MW342.44 g/mol
LogP-0.83
Rot. Bonds6

About 3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid

3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid (PubChem CID 22889167) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
PubChem CID22889167
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC Name3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
SMILESO=C(O)CCN1CCN2CCN(CCC(=O)O)CCN(CC1)CC2
InChIInChI=1S/C16H30N4O4/c21-15(22)1-3-17-5-9-19-11-7-18(4-2-16(23)24)8-12-20(10-6-17)14-13-19/h1-14H2,(H,21,22)(H,23,24)
InChIKeySHPHZRNDQWZWQC-UHFFFAOYSA-N
XLogP-0.83
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
CID 21338288
tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol
CID 22071895
hydrazine;3-piperidin-1-ylpropanoic acid
CID 161275938
3-[4-(piperazine-1-carbonyl)piperazin-1-yl]propanoic acid
CID 61405185
3-[4-(cyclopropylmethyl)piperazin-1-yl]propanoic acid
CID 43560613
copper;3-[11-(2-carboxyethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]propanoate;methanol;perchlorate
CID 139151772
6-(aziridin-1-yl)hexanoic acid
CID 141385441
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
3-[4-[3-(carbamoylamino)-3-oxopropyl]piperazin-1-yl]propanoic acid
CID 43522354
3-(aziridin-1-yl)propanoic acid;ethane-1,2-diol;prop-2-enoic acid
CID 88728406
3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid
CID 62104961

Frequently Asked Questions

What is the IUPAC name of 3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid?
The IUPAC name of 3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid (CID 22889167) is 3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid.
What is the SMILES notation for 3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid?
The canonical SMILES for 3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid is O=C(O)CCN1CCN2CCN(CCC(=O)O)CCN(CC1)CC2.
What is the InChIKey of 3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid?
The InChIKey is SHPHZRNDQWZWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O4/c21-15(22)1-3-17-5-9-19-11-7-18(4-2-16(23)24)8-12-20(10-6-17)14-13-19/h1-14H2,(H,21,22)(H,23,24).
What are the key properties of 3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid?
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid has a molecular weight of 342.44 g/mol, XLogP of -0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid is sourced from PubChem (CID 22889167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).