(2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid

C12H15ClFNO2S — CID 106443722

IUPAC(2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cc(F)ccc1Cl)[C@@H](N)C(=O)O
InChIInChI=1S/C12H15ClFNO2S/c1-12(2,10(15)11(16)17)18-6-7-5-8(14)3-4-9(7)13/h3-5,10H,6,15H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyRNFDVZGENQDYLI-JTQLQIEISA-N
MW291.77 g/mol
LogP2.90
Rot. Bonds5

About (2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid

(2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106443722) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106443722
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC Name(2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cc(F)ccc1Cl)[C@@H](N)C(=O)O
InChIInChI=1S/C12H15ClFNO2S/c1-12(2,10(15)11(16)17)18-6-7-5-8(14)3-4-9(7)13/h3-5,10H,6,15H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyRNFDVZGENQDYLI-JTQLQIEISA-N
XLogP2.90
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid (CID 106443722) is (2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid is CC(C)(SCc1cc(F)ccc1Cl)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is RNFDVZGENQDYLI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c1-12(2,10(15)11(16)17)18-6-7-5-8(14)3-4-9(7)13/h3-5,10H,6,15H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
(2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 291.77 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106443722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).