(2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid

C11H20O7S — CID 122187138

IUPAC(2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid
SMILESCC(C)[C@H](SC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C11H20O7S/c1-5(2)8(10(15)16)19-4-11(17)9(14)7(13)6(12)3-18-11/h5-9,12-14,17H,3-4H2,1-2H3,(H,15,16)/t6-,7-,8+,9+,11-/m1/s1
InChIKeyWMUAVVSFUOBCEJ-LSQHKTNHSA-N
MW296.34 g/mol
LogP-1.37
Rot. Bonds5

About (2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid

(2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 122187138) has the molecular formula C11H20O7S and a molecular weight of 296.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid
PubChem CID122187138
Molecular FormulaC11H20O7S
Molecular Weight296.34 g/mol
Exact Mass296.09
IUPAC Name(2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid
SMILESCC(C)[C@H](SC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C11H20O7S/c1-5(2)8(10(15)16)19-4-11(17)9(14)7(13)6(12)3-18-11/h5-9,12-14,17H,3-4H2,1-2H3,(H,15,16)/t6-,7-,8+,9+,11-/m1/s1
InChIKeyWMUAVVSFUOBCEJ-LSQHKTNHSA-N
XLogP-1.37
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid (CID 122187138) is (2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid is CC(C)[C@H](SC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is WMUAVVSFUOBCEJ-LSQHKTNHSA-N. The full InChI is InChI=1S/C11H20O7S/c1-5(2)8(10(15)16)19-4-11(17)9(14)7(13)6(12)3-18-11/h5-9,12-14,17H,3-4H2,1-2H3,(H,15,16)/t6-,7-,8+,9+,11-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid?
(2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 296.34 g/mol, XLogP of -1.37, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 122187138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).