(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid

C10H18O5S — CID 18655139

IUPAC(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid
SMILESCC(C)OC[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C10H18O5S/c1-6(2)14-4-8(9(11)12)15-10(13)7(3)5-16/h6-8,16H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyNPVOZHLXUDSYKP-SFYZADRCSA-N
MW250.32 g/mol
LogP0.97
Rot. Bonds7

About (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid

(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid (PubChem CID 18655139) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid
PubChem CID18655139
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid
SMILESCC(C)OC[C@H](OC(=O)[C@H](C)CS)C(=O)O
InChIInChI=1S/C10H18O5S/c1-6(2)14-4-8(9(11)12)15-10(13)7(3)5-16/h6-8,16H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyNPVOZHLXUDSYKP-SFYZADRCSA-N
XLogP0.97
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid?
The IUPAC name of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid (CID 18655139) is (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid?
The canonical SMILES for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid is CC(C)OC[C@H](OC(=O)[C@H](C)CS)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid?
The InChIKey is NPVOZHLXUDSYKP-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18O5S/c1-6(2)14-4-8(9(11)12)15-10(13)7(3)5-16/h6-8,16H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid?
(2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid has a molecular weight of 250.32 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxy-3-propan-2-yloxypropanoic acid is sourced from PubChem (CID 18655139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).