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

C12H15BrFNO2S — CID 106443915

IUPAC(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cccc(F)c1Br)[C@@H](N)C(=O)O
InChIInChI=1S/C12H15BrFNO2S/c1-12(2,10(15)11(16)17)18-6-7-4-3-5-8(14)9(7)13/h3-5,10H,6,15H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyBWIADANLWQZFEV-JTQLQIEISA-N
MW336.23 g/mol
LogP3.01
Rot. Bonds5

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

(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106443915) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106443915
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC Name(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cccc(F)c1Br)[C@@H](N)C(=O)O
InChIInChI=1S/C12H15BrFNO2S/c1-12(2,10(15)11(16)17)18-6-7-4-3-5-8(14)9(7)13/h3-5,10H,6,15H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyBWIADANLWQZFEV-JTQLQIEISA-N
XLogP3.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189189
3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611544
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443175
(2S)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443246
(2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid
CID 114189214
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106442635
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
2-[(2-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149290
2-[(2-bromo-3-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973298
(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
CID 106443253

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid (CID 106443915) is (2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid is CC(C)(SCc1cccc(F)c1Br)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is BWIADANLWQZFEV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-12(2,10(15)11(16)17)18-6-7-4-3-5-8(14)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-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid?
(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 336.23 g/mol, XLogP of 3.01, 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-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106443915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).