(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid

C9H14O6S — CID 18655182

IUPAC(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CO)C(=O)O
InChIInChI=1S/C9H14O6S/c1-5(4-16-6(2)11)9(14)15-7(3-10)8(12)13/h5,7,10H,3-4H2,1-2H3,(H,12,13)/t5-,7+/m1/s1
InChIKeyMTTCOPGMNVLQIV-VDTYLAMSSA-N
MW250.27 g/mol
LogP-0.11
Rot. Bonds6

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

(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid (PubChem CID 18655182) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid
PubChem CID18655182
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CO)C(=O)O
InChIInChI=1S/C9H14O6S/c1-5(4-16-6(2)11)9(14)15-7(3-10)8(12)13/h5,7,10H,3-4H2,1-2H3,(H,12,13)/t5-,7+/m1/s1
InChIKeyMTTCOPGMNVLQIV-VDTYLAMSSA-N
XLogP-0.11
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.11
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

(1R)-1-Carboxy-2-(methylthio)ethyl (2S)-3-mercapto-2-methylpropanoic acid
CID 132282
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid
CID 9971703
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid
CID 10106997
2(R)-(3-(Acetylthio)-2(S)-methyl-1-oxopropoxy)-3-(methylthio)propanoic acid
CID 10265674
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-pentan-3-ylsulfanylpropanoic acid
CID 10337106
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-propan-2-ylsulfanylpropanoic acid
CID 10447999
2-(3-Acetylsulfanyl-2-methylpropanoyl)oxyacetic acid
CID 13687299
1,4,10,13-Tetraoxa-7,16-dithiacyclooctadecane-2-carboxylic acid
CID 14298471
3-Methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate
CID 18454336
(2R)-3-(2-methylpropylsulfanyl)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655131
(2R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propylsulfanylpropanoic acid
CID 18655136
(2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid (CID 18655182) is (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid is CC(=O)SC[C@@H](C)C(=O)O[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid?
The InChIKey is MTTCOPGMNVLQIV-VDTYLAMSSA-N. The full InChI is InChI=1S/C9H14O6S/c1-5(4-16-6(2)11)9(14)15-7(3-10)8(12)13/h5,7,10H,3-4H2,1-2H3,(H,12,13)/t5-,7+/m1/s1.
What are the key properties of (2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid?
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-hydroxypropanoic acid has a molecular weight of 250.27 g/mol, XLogP of -0.11, 6 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]oxy-3-hydroxypropanoic acid is sourced from PubChem (CID 18655182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).