(2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid

C8H14O5S — CID 18655137

IUPAC(2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESCOC[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C8H14O5S/c1-5(4-14)8(11)13-6(3-12-2)7(9)10/h5-6,14H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1
InChIKeyYDQSVMOGEWSMPK-RITPCOANSA-N
MW222.26 g/mol
LogP0.20
Rot. Bonds6

About (2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid

(2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (PubChem CID 18655137) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is (2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
PubChem CID18655137
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name(2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESCOC[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C8H14O5S/c1-5(4-14)8(11)13-6(3-12-2)7(9)10/h5-6,14H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1
InChIKeyYDQSVMOGEWSMPK-RITPCOANSA-N
XLogP0.20
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-Carboxy-2-(methylthio)ethyl (2S)-3-mercapto-2-methylpropanoic acid
CID 132282
2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxyacetic acid
CID 10035164
2-(2-Methyl-3-sulfanylpropanoyl)oxyacetic acid
CID 13687300
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid
CID 18655139
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxybutanedioic acid
CID 18655150
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655151
(2S)-3-(2,2-dimethylpropanoyloxy)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655153
(2S)-3-ethoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 18655157
(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
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-(2,2-dimethylpropanoyloxy)propanoic acid
CID 18655178
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-ethoxypropanoic acid
CID 18655180

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The IUPAC name of (2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (CID 18655137) is (2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is COC[C@H](OC(=O)[C@H](C)CS)C(=O)O.
What is the InChIKey of (2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The InChIKey is YDQSVMOGEWSMPK-RITPCOANSA-N. The full InChI is InChI=1S/C8H14O5S/c1-5(4-14)8(11)13-6(3-12-2)7(9)10/h5-6,14H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1.
What are the key properties of (2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
(2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid has a molecular weight of 222.26 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methoxy-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is sourced from PubChem (CID 18655137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).