2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid

C23H28O6S2 — CID 66777805

IUPAC2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid
SMILESCSCC(Cc1ccccc1)(C(=O)O)C(=O)O.CSCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O4S.C11H14O2S/c1-17-8-12(10(13)14,11(15)16)7-9-5-3-2-4-6-9;1-14-8-10(11(12)13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16);2-6,10H,7-8H2,1H3,(H,12,13)
InChIKeyGWDMPRKPTMORGK-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.04
Rot. Bonds11

About 2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid

2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid (PubChem CID 66777805) has the molecular formula C23H28O6S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid
PubChem CID66777805
Molecular FormulaC23H28O6S2
Molecular Weight464.61 g/mol
Exact Mass464.13
IUPAC Name2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid
SMILESCSCC(Cc1ccccc1)(C(=O)O)C(=O)O.CSCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O4S.C11H14O2S/c1-17-8-12(10(13)14,11(15)16)7-9-5-3-2-4-6-9;1-14-8-10(11(12)13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16);2-6,10H,7-8H2,1H3,(H,12,13)
InChIKeyGWDMPRKPTMORGK-UHFFFAOYSA-N
XLogP4.04
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid
CID 22080608
ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate
CID 159519000
2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid
CID 22080601
2-benzyl-4-methylpentanoic acid
CID 15416243
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-benzyl-3-iodopropanoic acid
CID 1542
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
CID 67892598
2,2-dibenzyl-3-methylidenepentanedioic acid;dichloromethane
CID 174405810
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid?
The IUPAC name of 2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid (CID 66777805) is 2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid?
The canonical SMILES for 2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid is CSCC(Cc1ccccc1)(C(=O)O)C(=O)O.CSCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid?
The InChIKey is GWDMPRKPTMORGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S.C11H14O2S/c1-17-8-12(10(13)14,11(15)16)7-9-5-3-2-4-6-9;1-14-8-10(11(12)13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14)(H,15,16);2-6,10H,7-8H2,1H3,(H,12,13).
What are the key properties of 2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid?
2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid has a molecular weight of 464.61 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 66777805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).