disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate

C11H16FNNa2O5 — CID 101278166

IUPACdisodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate
SMILESCCCC(F)C/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C11H18FNO5.2Na/c1-2-3-7(12)6-9(14)13-8(11(17)18)4-5-10(15)16;;/h7-8H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18);;/q;2*+1/p-2/t7?,8-;;/m0../s1
InChIKeyZMJXVQUDVOITBI-AEUOCKLGSA-L
MW307.23 g/mol
LogP-6.74
Rot. Bonds9

About disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate

disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate (PubChem CID 101278166) has the molecular formula C11H16FNNa2O5 and a molecular weight of 307.23 g/mol. Its IUPAC name is disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Namedisodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate
PubChem CID101278166
Molecular FormulaC11H16FNNa2O5
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Namedisodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate
SMILESCCCC(F)C/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C11H18FNO5.2Na/c1-2-3-7(12)6-9(14)13-8(11(17)18)4-5-10(15)16;;/h7-8H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18);;/q;2*+1/p-2/t7?,8-;;/m0../s1
InChIKeyZMJXVQUDVOITBI-AEUOCKLGSA-L
XLogP-6.74
TPSA112.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 5-6.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-fluoroheptanoate
CID 101279242
calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 102267636
copper (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 101137764
disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate
CID 101284910
(4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate
CID 131675934
sodium 5-fluorononanoate
CID 101279287
sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate
CID 132917583
potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-4-enimidate
CID 101284916
calcium bis(4-fluorononanoate)
CID 101279306
sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate
CID 101284907
(2S)-2-(3-fluorohexanoylamino)pentanedioic acid
CID 101278167
dialuminum;(2S)-2-(octadecanoylamino)pentanedioic acid;bis((2S)-2-(1-oxidooctadecylideneamino)pentanedioate)
CID 170846595

Frequently Asked Questions

What is the IUPAC name of disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate?
The IUPAC name of disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate (CID 101278166) is disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate.
What is the SMILES notation for disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate?
The canonical SMILES for disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate is CCCC(F)C/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate?
The InChIKey is ZMJXVQUDVOITBI-AEUOCKLGSA-L. The full InChI is InChI=1S/C11H18FNO5.2Na/c1-2-3-7(12)6-9(14)13-8(11(17)18)4-5-10(15)16;;/h7-8H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18);;/q;2*+1/p-2/t7?,8-;;/m0../s1.
What are the key properties of disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate?
disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate has a molecular weight of 307.23 g/mol, XLogP of -6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate is sourced from PubChem (CID 101278166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).