methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate

C13H16BrNO2S — CID 63918691

IUPACmethyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate
SMILESCOC(=O)C(N)(CSc1cccc(Br)c1)C1CC1
InChIInChI=1S/C13H16BrNO2S/c1-17-12(16)13(15,9-5-6-9)8-18-11-4-2-3-10(14)7-11/h2-4,7,9H,5-6,8,15H2,1H3
InChIKeyYQGNCLIYNZSRNX-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate

methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate (PubChem CID 63918691) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate
PubChem CID63918691
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Namemethyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate
SMILESCOC(=O)C(N)(CSc1cccc(Br)c1)C1CC1
InChIInChI=1S/C13H16BrNO2S/c1-17-12(16)13(15,9-5-6-9)8-18-11-4-2-3-10(14)7-11/h2-4,7,9H,5-6,8,15H2,1H3
InChIKeyYQGNCLIYNZSRNX-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanoate
CID 63917659
2-amino-2-cyclopropyl-3-(3-methoxyphenyl)sulfanylpropanamide
CID 63917104
3-(3-bromophenyl)sulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanamide
CID 63921638
methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 63920654
ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921422
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62804447
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921227
methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63919465
methyl 2-amino-2-cyclopropyl-3-(3-methoxyphenoxy)propanoate
CID 63918810
methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033109
2-amino-2-cyclopropyl-3-(4-methylphenyl)sulfanylpropanamide
CID 63917847
methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate
CID 64917845

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate?
The IUPAC name of methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate (CID 63918691) is methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate.
What is the SMILES notation for methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate?
The canonical SMILES for methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate is COC(=O)C(N)(CSc1cccc(Br)c1)C1CC1.
What is the InChIKey of methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate?
The InChIKey is YQGNCLIYNZSRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-17-12(16)13(15,9-5-6-9)8-18-11-4-2-3-10(14)7-11/h2-4,7,9H,5-6,8,15H2,1H3.
What are the key properties of methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate?
methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate has a molecular weight of 330.25 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate is sourced from PubChem (CID 63918691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).