sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate

C14H23NaO6S2 — CID 102171058

IUPACsodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
SMILESCCSC(SCC)[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC(=O)C(=O)[O-].[Na+]
InChIInChI=1S/C14H24O6S2.Na/c1-5-21-13(22-6-2)11-10(19-14(3,4)20-11)8(15)7-9(16)12(17)18;/h8,10-11,13,15H,5-7H2,1-4H3,(H,17,18);/q;+1/p-1/t8-,10-,11-;/m0./s1
InChIKeyCUXUDNYBQOULBK-CPWVZUBPSA-M
MW374.46 g/mol
LogP-2.59
Rot. Bonds9

About sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate

sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate (PubChem CID 102171058) has the molecular formula C14H23NaO6S2 and a molecular weight of 374.46 g/mol. Its IUPAC name is sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate.

Molecular Properties

Compound Namesodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
PubChem CID102171058
Molecular FormulaC14H23NaO6S2
Molecular Weight374.46 g/mol
Exact Mass374.08
IUPAC Namesodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
SMILESCCSC(SCC)[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC(=O)C(=O)[O-].[Na+]
InChIInChI=1S/C14H24O6S2.Na/c1-5-21-13(22-6-2)11-10(19-14(3,4)20-11)8(15)7-9(16)12(17)18;/h8,10-11,13,15H,5-7H2,1-4H3,(H,17,18);/q;+1/p-1/t8-,10-,11-;/m0./s1
InChIKeyCUXUDNYBQOULBK-CPWVZUBPSA-M
XLogP-2.59
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Sodium (S)-4-((4S,5R)-5-(bis(ethylthio)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2-oxobutanoate
CID 44511268
Sodium (S)-4-((4R,5S)-5-(bis(ethylthio)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2-oxobutanoate
CID 44511287
[(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone
CID 134937182
methyl 3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)propanoate
CID 14701333
(3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 10858966
methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate
CID 11123293
(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one
CID 11313234
(3R,4R,5R)-5-[(1S)-2-heptylsulfanyl-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 21589207
(3R,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-octylsulfanylethyl]oxolan-2-one
CID 21589208
(3S,4R,5S)-5-[(1S)-2-heptylsulfanyl-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 21589209
(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-octylsulfanylethyl]oxolan-2-one
CID 21589210
(4S)-4-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid
CID 44511265

Frequently Asked Questions

What is the IUPAC name of sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The IUPAC name of sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate (CID 102171058) is sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate.
What is the SMILES notation for sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The canonical SMILES for sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate is CCSC(SCC)[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC(=O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
The InChIKey is CUXUDNYBQOULBK-CPWVZUBPSA-M. The full InChI is InChI=1S/C14H24O6S2.Na/c1-5-21-13(22-6-2)11-10(19-14(3,4)20-11)8(15)7-9(16)12(17)18;/h8,10-11,13,15H,5-7H2,1-4H3,(H,17,18);/q;+1/p-1/t8-,10-,11-;/m0./s1.
What are the key properties of sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate?
sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate has a molecular weight of 374.46 g/mol, XLogP of -2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate is sourced from PubChem (CID 102171058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).