(2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid

C19H28FN5O9 — CID 153411118

IUPAC(2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)CCc1cn(CCF)nn1)NC(=O)O[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H28FN5O9/c20-8-10-25-11-13(23-24-25)4-6-15(27)21-9-2-1-3-16(33-12-26)22-19(32)34-14(18(30)31)5-7-17(28)29/h11-12,14,16H,1-10H2,(H,21,27)(H,22,32)(H,28,29)(H,30,31)/t14-,16+/m0/s1
InChIKeyWTBJWCPOXGPCRD-GOEBONIOSA-N
MW489.46 g/mol
LogP0.01
Rot. Bonds18

About (2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid

(2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid (PubChem CID 153411118) has the molecular formula C19H28FN5O9 and a molecular weight of 489.46 g/mol. Its IUPAC name is (2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid
PubChem CID153411118
Molecular FormulaC19H28FN5O9
Molecular Weight489.46 g/mol
Exact Mass489.19
IUPAC Name(2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)CCc1cn(CCF)nn1)NC(=O)O[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H28FN5O9/c20-8-10-25-11-13(23-24-25)4-6-15(27)21-9-2-1-3-16(33-12-26)22-19(32)34-14(18(30)31)5-7-17(28)29/h11-12,14,16H,1-10H2,(H,21,27)(H,22,32)(H,28,29)(H,30,31)/t14-,16+/m0/s1
InChIKeyWTBJWCPOXGPCRD-GOEBONIOSA-N
XLogP0.01
TPSA199.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

(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)-3-[4-(2-(18F)fluoroethyl)triazol-1-yl]-1-formyloxypropyl]carbamoylamino]pentanedioic acid
CID 153411113
(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
N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide;[(2S)-1,5-dioxopentan-2-yl] N-(2-oxoethyl)carbamate
CID 145259914
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
(2S)-2-[[(1R)-1-formyloxy-5-[4-(methoxymethyl)triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 58078855
(2S)-2-[[(1S)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 126590556
(2S)-2-[[(1R)-1-formyloxy-5-[4-[2-(2-methoxyethoxy)ethoxymethyl]triazol-1-yl]pentyl]carbamoylamino]pentanedioic acid
CID 58078885
(2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 154975067
3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
CID 107460973
(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid
CID 118287365
(E)-2-[[(1S)-1-carboxy-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentyl]carbamoylamino]pent-2-enedioic acid
CID 144538706

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid (CID 153411118) is (2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid is O=CO[C@H](CCCCNC(=O)CCc1cn(CCF)nn1)NC(=O)O[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid?
The InChIKey is WTBJWCPOXGPCRD-GOEBONIOSA-N. The full InChI is InChI=1S/C19H28FN5O9/c20-8-10-25-11-13(23-24-25)4-6-15(27)21-9-2-1-3-16(33-12-26)22-19(32)34-14(18(30)31)5-7-17(28)29/h11-12,14,16H,1-10H2,(H,21,27)(H,22,32)(H,28,29)(H,30,31)/t14-,16+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid?
(2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid has a molecular weight of 489.46 g/mol, XLogP of 0.01, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-5-[3-[1-(2-fluoroethyl)triazol-4-yl]propanoylamino]-1-formyloxypentyl]carbamoyloxy]pentanedioic acid is sourced from PubChem (CID 153411118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).