2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid

C14H21NO2S — CID 145053020

IUPAC2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid
SMILESCSCCC(N)(C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H21NO2S/c1-10(2)11-4-6-12(7-5-11)14(15,13(16)17)8-9-18-3/h4-7,10H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyMZSCKQXFUYFYSZ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.80
Rot. Bonds6

About 2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid

2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 145053020) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid
PubChem CID145053020
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid
SMILESCSCCC(N)(C(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H21NO2S/c1-10(2)11-4-6-12(7-5-11)14(15,13(16)17)8-9-18-3/h4-7,10H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyMZSCKQXFUYFYSZ-UHFFFAOYSA-N
XLogP2.80
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid (CID 145053020) is 2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid is CSCCC(N)(C(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is MZSCKQXFUYFYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(2)11-4-6-12(7-5-11)14(15,13(16)17)8-9-18-3/h4-7,10H,8-9,15H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid?
2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 267.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 145053020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).