(2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid

C11H22O6S — CID 174240039

IUPAC(2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid
SMILESCC(C)C[C@](CO)(C(=O)O)C(O)SCC(O)CO
InChIInChI=1S/C11H22O6S/c1-7(2)3-11(6-13,9(15)16)10(17)18-5-8(14)4-12/h7-8,10,12-14,17H,3-6H2,1-2H3,(H,15,16)/t8?,10?,11-/m0/s1
InChIKeyQRARJDCGHZIEAW-RFBVYIQQSA-N
MW282.36 g/mol
LogP-0.50
Rot. Bonds9

About (2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid

(2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid (PubChem CID 174240039) has the molecular formula C11H22O6S and a molecular weight of 282.36 g/mol. Its IUPAC name is (2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid
PubChem CID174240039
Molecular FormulaC11H22O6S
Molecular Weight282.36 g/mol
Exact Mass282.11
IUPAC Name(2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid
SMILESCC(C)C[C@](CO)(C(=O)O)C(O)SCC(O)CO
InChIInChI=1S/C11H22O6S/c1-7(2)3-11(6-13,9(15)16)10(17)18-5-8(14)4-12/h7-8,10,12-14,17H,3-6H2,1-2H3,(H,15,16)/t8?,10?,11-/m0/s1
InChIKeyQRARJDCGHZIEAW-RFBVYIQQSA-N
XLogP-0.50
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid
CID 79683120
3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid
CID 79671223
2,2-bis(2-methylpropyl)-3-propan-2-ylpentanedioic acid
CID 87921262
(3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one
CID 161166707
methyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79670909
6-(2,3-dihydroxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714509
2-(aminomethyl)-3-ethyl-2-(2-methylpropyl)pentanoic acid
CID 106488970
2-(aminomethyl)-3-methyl-2-(2-methylpropyl)pentanoic acid
CID 106489127
4-methylpentan-2-one;propane-1,2,3-triol
CID 88598058
3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol
CID 79670793
2-ethyl-3-hydroxy-2-(hydroxymethyl)pentanoic acid
CID 57219693
3-(1-phenylethylsulfanyl)propane-1,2-diol
CID 79682648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid (CID 174240039) is (2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid is CC(C)C[C@](CO)(C(=O)O)C(O)SCC(O)CO.
What is the InChIKey of (2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid?
The InChIKey is QRARJDCGHZIEAW-RFBVYIQQSA-N. The full InChI is InChI=1S/C11H22O6S/c1-7(2)3-11(6-13,9(15)16)10(17)18-5-8(14)4-12/h7-8,10,12-14,17H,3-6H2,1-2H3,(H,15,16)/t8?,10?,11-/m0/s1.
What are the key properties of (2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid?
(2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid has a molecular weight of 282.36 g/mol, XLogP of -0.50, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid is sourced from PubChem (CID 174240039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).