(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid

C10H14O7S — CID 18655193

IUPAC(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O7S/c1-5(4-18-6(2)11)10(16)17-7(9(14)15)3-8(12)13/h5,7H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t5-,7+/m1/s1
InChIKeyODEAQSHMORRBIE-VDTYLAMSSA-N
MW278.28 g/mol
LogP0.37
Rot. Bonds7

About (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid

(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid (PubChem CID 18655193) has the molecular formula C10H14O7S and a molecular weight of 278.28 g/mol. Its IUPAC name is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid
PubChem CID18655193
Molecular FormulaC10H14O7S
Molecular Weight278.28 g/mol
Exact Mass278.05
IUPAC Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O7S/c1-5(4-18-6(2)11)10(16)17-7(9(14)15)3-8(12)13/h5,7H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t5-,7+/m1/s1
InChIKeyODEAQSHMORRBIE-VDTYLAMSSA-N
XLogP0.37
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 134918367
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 54053079
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 54403281
2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 88136680
2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-4-oxo-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 88136851
ethyl (2R)-4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 12026221
ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
CID 12026222
dipropan-2-yl (2R,3S)-2-hydroxy-3-thiocyanatobutanedioate
CID 14264453
3-Methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate
CID 18454336
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid
CID 18655150
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 18655174
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-yloxypropanoic acid
CID 18655176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid?
The IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid (CID 18655193) is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid?
The canonical SMILES for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid is CC(=O)SC[C@@H](C)C(=O)O[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid?
The InChIKey is ODEAQSHMORRBIE-VDTYLAMSSA-N. The full InChI is InChI=1S/C10H14O7S/c1-5(4-18-6(2)11)10(16)17-7(9(14)15)3-8(12)13/h5,7H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t5-,7+/m1/s1.
What are the key properties of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid?
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid has a molecular weight of 278.28 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid is sourced from PubChem (CID 18655193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).