(2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid

C14H20FN5O7 — CID 153411113

IUPAC(2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid
SMILESO=CO[C@H](CCn1cc(CC[18F])nn1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H20FN5O7/c15-5-3-9-7-20(19-18-9)6-4-11(27-8-21)17-14(26)16-10(13(24)25)1-2-12(22)23/h7-8,10-11H,1-6H2,(H,22,23)(H,24,25)(H2,16,17,26)/t10-,11+/m0/s1/i15-1
InChIKeyKJHNQOKDTOGMMT-YTJLTQHMSA-N
MW388.34 g/mol
LogP-0.70
Rot. Bonds13

About (2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid (PubChem CID 153411113) has the molecular formula C14H20FN5O7 and a molecular weight of 388.34 g/mol. Its IUPAC name is (2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid
PubChem CID153411113
Molecular FormulaC14H20FN5O7
Molecular Weight388.34 g/mol
Exact Mass388.14
IUPAC Name(2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid
SMILESO=CO[C@H](CCn1cc(CC[18F])nn1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H20FN5O7/c15-5-3-9-7-20(19-18-9)6-4-11(27-8-21)17-14(26)16-10(13(24)25)1-2-12(22)23/h7-8,10-11H,1-6H2,(H,22,23)(H,24,25)(H2,16,17,26)/t10-,11+/m0/s1/i15-1
InChIKeyKJHNQOKDTOGMMT-YTJLTQHMSA-N
XLogP-0.70
TPSA172.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 58078855
(2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 58078885
(2S)-2-[[(1R)-5-[[18-[1-(2-(18F)fluoroethyl)triazol-4-yl]-8,16-dioxooctadecanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanoic acid
CID 159237240
(2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid
CID 153411118
2-[[(1S)-1-carboxy-2-[4-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71271568
(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
CID 170047972
(2S)-2-[[(1S)-1-carboxy-2-[4-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]phenyl]ethyl]carbamoylamino]pentanedioic acid
CID 71275649
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
(2S)-2-[[1-carboxy-5-[[(4S)-5-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 140909445
(2S)-2-[[(1S)-1-carboxy-2-[4-[2-[2-[2-[4-(3-fluoropropyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]ethoxy]carbamoylamino]pentanedioic acid
CID 144538711
(2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 126590556
(2S)-2-[[(1S)-1-carboxy-5-[4-[2-[2-(2-methoxyethoxy)-2-methylpropoxy]-2-methylpropyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 138606017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid (CID 153411113) is (2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid is O=CO[C@H](CCn1cc(CC[18F])nn1)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid?
The InChIKey is KJHNQOKDTOGMMT-YTJLTQHMSA-N. The full InChI is InChI=1S/C14H20FN5O7/c15-5-3-9-7-20(19-18-9)6-4-11(27-8-21)17-14(26)16-10(13(24)25)1-2-12(22)23/h7-8,10-11H,1-6H2,(H,22,23)(H,24,25)(H2,16,17,26)/t10-,11+/m0/s1/i15-1.
What are the key properties of (2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid has a molecular weight of 388.34 g/mol, XLogP of -0.70, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 153411113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).