(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid

C19H31FN6O6 — CID 157099280

IUPAC(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCc1cn(CC[18F])nn1)OC=O)C(=O)O
InChIInChI=1S/C19H31FN6O6/c1-2-5-15(18(29)30)22-19(31)23-17(32-13-27)6-3-4-10-21-16(28)8-7-14-12-26(11-9-20)25-24-14/h12-13,15,17H,2-11H2,1H3,(H,21,28)(H,29,30)(H2,22,23,31)/t15-,17+/m0/s1/i20-1
InChIKeyAFOQBONFTVQUMQ-JLPPWWIISA-N
MW457.49 g/mol
LogP0.52
Rot. Bonds17

About (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid

(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid (PubChem CID 157099280) has the molecular formula C19H31FN6O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
PubChem CID157099280
Molecular FormulaC19H31FN6O6
Molecular Weight457.49 g/mol
Exact Mass457.23
IUPAC Name(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCc1cn(CC[18F])nn1)OC=O)C(=O)O
InChIInChI=1S/C19H31FN6O6/c1-2-5-15(18(29)30)22-19(31)23-17(32-13-27)6-3-4-10-21-16(28)8-7-14-12-26(11-9-20)25-24-14/h12-13,15,17H,2-11H2,1H3,(H,21,28)(H,29,30)(H2,22,23,31)/t15-,17+/m0/s1/i20-1
InChIKeyAFOQBONFTVQUMQ-JLPPWWIISA-N
XLogP0.52
TPSA164.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

US10894807, ID P261
CID 89415234
US10894807, ID P005
CID 71271863
US10894807, ID P080
CID 71275650
US10894807, ID P045
CID 71275656
US10894807, ID P046
CID 71275670
US10894807, ID P148
CID 122631280
US10894807, ID P188
CID 122631292
US10894807, ID P166
CID 89418110
2-{[(tert-butoxy)carbonyl]amino}-3-(1-methyl-1H-1,2,3-triazol-4-yl)propanoic acid
CID 64142926
Boc-beta-(1-(pivaloyloxymethyl)-1,2,3-triazol-4-yl)-alanine
CID 68785420
(2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butylamino]pentyl]carbamoylamino]pentanedioic acid
CID 71271738
(2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71271825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid (CID 157099280) is (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCc1cn(CC[18F])nn1)OC=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?
The InChIKey is AFOQBONFTVQUMQ-JLPPWWIISA-N. The full InChI is InChI=1S/C19H31FN6O6/c1-2-5-15(18(29)30)22-19(31)23-17(32-13-27)6-3-4-10-21-16(28)8-7-14-12-26(11-9-20)25-24-14/h12-13,15,17H,2-11H2,1H3,(H,21,28)(H,29,30)(H2,22,23,31)/t15-,17+/m0/s1/i20-1.
What are the key properties of (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid?
(2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid has a molecular weight of 457.49 g/mol, XLogP of 0.52, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-5-[3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 157099280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).