(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid

C12H16BrNO2S — CID 106443175

IUPAC(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1ccc(Br)cc1)[C@@H](N)C(=O)O
InChIInChI=1S/C12H16BrNO2S/c1-12(2,10(14)11(15)16)17-7-8-3-5-9(13)6-4-8/h3-6,10H,7,14H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyKMUKQXXMKMLKBJ-JTQLQIEISA-N
MW318.24 g/mol
LogP2.87
Rot. Bonds5

About (2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid

(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106443175) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106443175
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1ccc(Br)cc1)[C@@H](N)C(=O)O
InChIInChI=1S/C12H16BrNO2S/c1-12(2,10(14)11(15)16)17-7-8-3-5-9(13)6-4-8/h3-6,10H,7,14H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyKMUKQXXMKMLKBJ-JTQLQIEISA-N
XLogP2.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443336
(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
CID 106443253
(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443373
2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
CID 3289293
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443915
(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443476
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914111
(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189359
(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
CID 22841627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid (CID 106443175) is (2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid is CC(C)(SCc1ccc(Br)cc1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is KMUKQXXMKMLKBJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2,10(14)11(15)16)17-7-8-3-5-9(13)6-4-8/h3-6,10H,7,14H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid?
(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 318.24 g/mol, XLogP of 2.87, 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-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106443175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).