methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate

C11H14BrNO2S — CID 63033205

IUPACmethyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate
SMILESCOC(=O)C(N)CCSc1ccccc1Br
InChIInChI=1S/C11H14BrNO2S/c1-15-11(14)9(13)6-7-16-10-5-3-2-4-8(10)12/h2-5,9H,6-7,13H2,1H3
InChIKeyHEMBWRYVXOKAKU-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.43
Rot. Bonds5

About methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate

methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate (PubChem CID 63033205) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate
PubChem CID63033205
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Namemethyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate
SMILESCOC(=O)C(N)CCSc1ccccc1Br
InChIInChI=1S/C11H14BrNO2S/c1-15-11(14)9(13)6-7-16-10-5-3-2-4-8(10)12/h2-5,9H,6-7,13H2,1H3
InChIKeyHEMBWRYVXOKAKU-UHFFFAOYSA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 63034697
1-bromo-2-(3-methylbutylsulfanyl)benzene
CID 91658466
methyl 4-(2-bromophenyl)sulfanyl-2-ethyl-3-oxobutanoate
CID 66143320
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
6-(2-bromophenyl)sulfanylhexan-3-amine
CID 106808159
methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate
CID 55752693
methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate
CID 66419714
N-(2-amino-2-methylpropyl)-3-(2-bromophenyl)sulfanylpropanamide;hydrochloride
CID 119627225
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate?
The IUPAC name of methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate (CID 63033205) is methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate is COC(=O)C(N)CCSc1ccccc1Br.
What is the InChIKey of methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate?
The InChIKey is HEMBWRYVXOKAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-15-11(14)9(13)6-7-16-10-5-3-2-4-8(10)12/h2-5,9H,6-7,13H2,1H3.
What are the key properties of methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate?
methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate has a molecular weight of 304.21 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate is sourced from PubChem (CID 63033205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).