3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid

C13H29N5O2 — CID 21338288

IUPAC3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
SMILESO=C(O)CCN1CCNCCNCCNCCNCC1
InChIInChI=1S/C13H29N5O2/c19-13(20)1-10-18-11-8-16-6-4-14-2-3-15-5-7-17-9-12-18/h14-17H,1-12H2,(H,19,20)
InChIKeyFWIIVONKOHTEAA-UHFFFAOYSA-N
MW287.41 g/mol
LogP-1.86
Rot. Bonds3

About 3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid

3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid (PubChem CID 21338288) has the molecular formula C13H29N5O2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
PubChem CID21338288
Molecular FormulaC13H29N5O2
Molecular Weight287.41 g/mol
Exact Mass287.23
IUPAC Name3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid
SMILESO=C(O)CCN1CCNCCNCCNCCNCC1
InChIInChI=1S/C13H29N5O2/c19-13(20)1-10-18-11-8-16-6-4-14-2-3-15-5-7-17-9-12-18/h14-17H,1-12H2,(H,19,20)
InChIKeyFWIIVONKOHTEAA-UHFFFAOYSA-N
XLogP-1.86
TPSA88.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 54010280
3-[4-(piperazine-1-carbonyl)piperazin-1-yl]propanoic acid
CID 61405185
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 61408408
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
1-(4-methylpiperazin-1-yl)-3-piperazin-1-ylpropan-1-one
CID 22120281
2-methylidene-4-piperazin-1-ylbutanamide
CID 67537547
2-(1,4,7,10-tetrazacyclododec-1-yl)ethanol
CID 12963738
hydrazine;3-piperidin-1-ylpropanoic acid
CID 161275938

Frequently Asked Questions

What is the IUPAC name of 3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid?
The IUPAC name of 3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid (CID 21338288) is 3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid.
What is the SMILES notation for 3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid?
The canonical SMILES for 3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid is O=C(O)CCN1CCNCCNCCNCCNCC1.
What is the InChIKey of 3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid?
The InChIKey is FWIIVONKOHTEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5O2/c19-13(20)1-10-18-11-8-16-6-4-14-2-3-15-5-7-17-9-12-18/h14-17H,1-12H2,(H,19,20).
What are the key properties of 3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid?
3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid has a molecular weight of 287.41 g/mol, XLogP of -1.86, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,7,10,13-pentazacyclopentadec-1-yl)propanoic acid is sourced from PubChem (CID 21338288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).