2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid

C12H25NO4S2 — CID 55246988

IUPAC2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CCCSCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H25NO4S2/c1-10(2)13-12(3,11(14)15)6-5-7-18-8-9-19(4,16)17/h10,13H,5-9H2,1-4H3,(H,14,15)
InChIKeyBAERZJTYTDWYDG-UHFFFAOYSA-N
MW311.47 g/mol
LogP1.39
Rot. Bonds10

About 2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid

2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid (PubChem CID 55246988) has the molecular formula C12H25NO4S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
PubChem CID55246988
Molecular FormulaC12H25NO4S2
Molecular Weight311.47 g/mol
Exact Mass311.12
IUPAC Name2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(C)(CCCSCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H25NO4S2/c1-10(2)13-12(3,11(14)15)6-5-7-18-8-9-19(4,16)17/h10,13H,5-9H2,1-4H3,(H,14,15)
InChIKeyBAERZJTYTDWYDG-UHFFFAOYSA-N
XLogP1.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid (CID 55246988) is 2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid is CC(C)NC(C)(CCCSCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is BAERZJTYTDWYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S2/c1-10(2)13-12(3,11(14)15)6-5-7-18-8-9-19(4,16)17/h10,13H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid?
2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 311.47 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 55246988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).