2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid

C11H18O7S3 — CID 88509977

IUPAC2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid
SMILESCC(O)C(C)C(SCC(=O)O)(SCC(=O)O)SCC(=O)O
InChIInChI=1S/C11H18O7S3/c1-6(7(2)12)11(19-3-8(13)14,20-4-9(15)16)21-5-10(17)18/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyYNMGZVUZJAWVMY-UHFFFAOYSA-N
MW358.46 g/mol
LogP1.11
Rot. Bonds11

About 2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid

2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid (PubChem CID 88509977) has the molecular formula C11H18O7S3 and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid
PubChem CID88509977
Molecular FormulaC11H18O7S3
Molecular Weight358.46 g/mol
Exact Mass358.02
IUPAC Name2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid
SMILESCC(O)C(C)C(SCC(=O)O)(SCC(=O)O)SCC(=O)O
InChIInChI=1S/C11H18O7S3/c1-6(7(2)12)11(19-3-8(13)14,20-4-9(15)16)21-5-10(17)18/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyYNMGZVUZJAWVMY-UHFFFAOYSA-N
XLogP1.11
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid
CID 2796613
2-hydroxypropanoic acid;propanedioic acid
CID 87923632
2-sulfanylacetic acid;1-sulfanylethanol
CID 87683546
2-hydroxypropanoic acid;propanoic acid
CID 175004384
2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid
CID 87693872
2-hydroxypropanoic acid
CID 87075455
2-(2-aminopropylsulfanyl)acetic acid
CID 66217411
CID 161199822
CID 161199822
2,3-dimethylpentane-2,4-diol
CID 12896299
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
2-(1,2-dihydroxypropyl)butanedioic acid
CID 123477214
2-[3-amino-2-methyl-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]sulfanylacetic acid
CID 146905742

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid?
The IUPAC name of 2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid (CID 88509977) is 2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid.
What is the SMILES notation for 2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid?
The canonical SMILES for 2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid is CC(O)C(C)C(SCC(=O)O)(SCC(=O)O)SCC(=O)O.
What is the InChIKey of 2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid?
The InChIKey is YNMGZVUZJAWVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7S3/c1-6(7(2)12)11(19-3-8(13)14,20-4-9(15)16)21-5-10(17)18/h6-7,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid?
2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid has a molecular weight of 358.46 g/mol, XLogP of 1.11, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid is sourced from PubChem (CID 88509977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).