(2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid

C13H18FNO2S2 — CID 114189214

IUPAC(2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCCSc1ccccc1F)[C@H](N)C(=O)O
InChIInChI=1S/C13H18FNO2S2/c1-13(2,11(15)12(16)17)19-8-7-18-10-6-4-3-5-9(10)14/h3-6,11H,7-8,15H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyVYVNVFZMCVUZKR-LLVKDONJSA-N
MW303.42 g/mol
LogP2.84
Rot. Bonds7

About (2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid

(2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid (PubChem CID 114189214) has the molecular formula C13H18FNO2S2 and a molecular weight of 303.42 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid
PubChem CID114189214
Molecular FormulaC13H18FNO2S2
Molecular Weight303.42 g/mol
Exact Mass303.08
IUPAC Name(2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCCSc1ccccc1F)[C@H](N)C(=O)O
InChIInChI=1S/C13H18FNO2S2/c1-13(2,11(15)12(16)17)19-8-7-18-10-6-4-3-5-9(10)14/h3-6,11H,7-8,15H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyVYVNVFZMCVUZKR-LLVKDONJSA-N
XLogP2.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid (CID 114189214) is (2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid is CC(C)(SCCSc1ccccc1F)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid?
The InChIKey is VYVNVFZMCVUZKR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18FNO2S2/c1-13(2,11(15)12(16)17)19-8-7-18-10-6-4-3-5-9(10)14/h3-6,11H,7-8,15H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid?
(2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid has a molecular weight of 303.42 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 114189214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).