disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate

C12H21NNa2O7S2 — CID 177274124

IUPACdisodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate
SMILESCC(C)C(C(=O)[O-])N(CC(O)C(O)C(O)C(O)CO)C(=S)[S-].[Na+].[Na+]
InChIInChI=1S/C12H23NO7S2.2Na/c1-5(2)8(11(19)20)13(12(21)22)3-6(15)9(17)10(18)7(16)4-14;;/h5-10,14-18H,3-4H2,1-2H3,(H,19,20)(H,21,22);;/q;2*+1/p-2
InChIKeyINIXFVHMRZWASE-UHFFFAOYSA-L
MW401.41 g/mol
LogP-9.66
Rot. Bonds9

About disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate

disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate (PubChem CID 177274124) has the molecular formula C12H21NNa2O7S2 and a molecular weight of 401.41 g/mol. Its IUPAC name is disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate.

Molecular Properties

Compound Namedisodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate
PubChem CID177274124
Molecular FormulaC12H21NNa2O7S2
Molecular Weight401.41 g/mol
Exact Mass401.06
IUPAC Namedisodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate
SMILESCC(C)C(C(=O)[O-])N(CC(O)C(O)C(O)C(O)CO)C(=S)[S-].[Na+].[Na+]
InChIInChI=1S/C12H23NO7S2.2Na/c1-5(2)8(11(19)20)13(12(21)22)3-6(15)9(17)10(18)7(16)4-14;;/h5-10,14-18H,3-4H2,1-2H3,(H,19,20)(H,21,22);;/q;2*+1/p-2
InChIKeyINIXFVHMRZWASE-UHFFFAOYSA-L
XLogP-9.66
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 5-9.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 7059586
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
sodium;azane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87659891
disodium;2,3,4,5,6-pentahydroxyhexanoate;hydroxide
CID 174988802
tricalcium;bis(2,3,4,5,6-pentahydroxyhexanoate);dicarbonate
CID 175042370
sodium;iron(3+);tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 56841898
sodium N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamodithioate
CID 102527026
2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate
CID 4083059
calcium;2-hydroxypropanoate;2,3,4,5,6-pentahydroxyhexanoate
CID 11244225
sodium;2,3,4,5,6-pentahydroxyhexanoate;stiboric acid
CID 175025201
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054

Frequently Asked Questions

What is the IUPAC name of disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate?
The IUPAC name of disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate (CID 177274124) is disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate.
What is the SMILES notation for disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate?
The canonical SMILES for disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate is CC(C)C(C(=O)[O-])N(CC(O)C(O)C(O)C(O)CO)C(=S)[S-].[Na+].[Na+].
What is the InChIKey of disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate?
The InChIKey is INIXFVHMRZWASE-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H23NO7S2.2Na/c1-5(2)8(11(19)20)13(12(21)22)3-6(15)9(17)10(18)7(16)4-14;;/h5-10,14-18H,3-4H2,1-2H3,(H,19,20)(H,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate?
disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate has a molecular weight of 401.41 g/mol, XLogP of -9.66, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-methyl-2-[2,3,4,5,6-pentahydroxyhexyl(sulfidocarbothioyl)amino]butanoate is sourced from PubChem (CID 177274124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).