3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C20H31FN2O7 — CID 23380423

IUPAC3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES[H]/N=C/C1C=C(C(=O)O)OC(C(F)C(O)COC(=O)CCCCCCC)C1NC(C)=O
InChIInChI=1S/C20H31FN2O7/c1-3-4-5-6-7-8-16(26)29-11-14(25)17(21)19-18(23-12(2)24)13(10-22)9-15(30-19)20(27)28/h9-10,13-14,17-19,22,25H,3-8,11H2,1-2H3,(H,23,24)(H,27,28)/b22-10+
InChIKeyDAEFSQFDZDXCLA-LSHDLFTRSA-N
MW430.47 g/mol
LogP1.73
Rot. Bonds13

About 3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid

3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 23380423) has the molecular formula C20H31FN2O7 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID23380423
Molecular FormulaC20H31FN2O7
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES[H]/N=C/C1C=C(C(=O)O)OC(C(F)C(O)COC(=O)CCCCCCC)C1NC(C)=O
InChIInChI=1S/C20H31FN2O7/c1-3-4-5-6-7-8-16(26)29-11-14(25)17(21)19-18(23-12(2)24)13(10-22)9-15(30-19)20(27)28/h9-10,13-14,17-19,22,25H,3-8,11H2,1-2H3,(H,23,24)(H,27,28)/b22-10+
InChIKeyDAEFSQFDZDXCLA-LSHDLFTRSA-N
XLogP1.73
TPSA146.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-2-(3-decanoyloxy-2-dec-1-en-2-ylperoxy-1-fluoropropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23380435
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 56603695
(2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 157431631
(2R)-3-acetamido-4-[[amino(aminooxy)methylidene]amino]-2-(1,2-dihydroxy-3-tetradecanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 59870868
[1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 53482867
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-hydroxy-1-methoxy-2-octanoyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 175288451
(2S)-5-acetamido-4-(diaminomethylideneamino)-6-(3-dodecanoyloxy-1-fluoro-2-hydroxypropyl)-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 20719885
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
(2R,3R,4S)-3-acetamido-4-amino-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70198862
(2R,3R,4S)-3-acetamido-4-(butylcarbamothioylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 66574218
(2R,3R,4S)-3-acetamido-4-amino-2-[(1S)-2-(ethylamino)-1-hydroxy-2-oxoethyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46892138
(2S,3R,4R)-4-[[amino-(2-butanoyloxyethoxycarbonylamino)methylidene]amino]-2-[(2R)-1-fluoro-2,3-dihydroxypropyl]-3-(methoxycarbonylamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10229208

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of 3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 23380423) is 3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for 3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid is [H]/N=C/C1C=C(C(=O)O)OC(C(F)C(O)COC(=O)CCCCCCC)C1NC(C)=O.
What is the InChIKey of 3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is DAEFSQFDZDXCLA-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H31FN2O7/c1-3-4-5-6-7-8-16(26)29-11-14(25)17(21)19-18(23-12(2)24)13(10-22)9-15(30-19)20(27)28/h9-10,13-14,17-19,22,25H,3-8,11H2,1-2H3,(H,23,24)(H,27,28)/b22-10+.
What are the key properties of 3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid?
3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 430.47 g/mol, XLogP of 1.73, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2-(1-fluoro-2-hydroxy-3-octanoyloxypropyl)-4-methanimidoyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 23380423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).