methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate

C10H20BrNO2S — CID 112661543

IUPACmethyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate
SMILESCCC(CSC)N(C)CC(Br)C(=O)OC
InChIInChI=1S/C10H20BrNO2S/c1-5-8(7-15-4)12(2)6-9(11)10(13)14-3/h8-9H,5-7H2,1-4H3
InChIKeyWNVXTFCWGZDZLN-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.00
Rot. Bonds7

About methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate

methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate (PubChem CID 112661543) has the molecular formula C10H20BrNO2S and a molecular weight of 298.25 g/mol. Its IUPAC name is methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate
PubChem CID112661543
Molecular FormulaC10H20BrNO2S
Molecular Weight298.25 g/mol
Exact Mass297.04
IUPAC Namemethyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate
SMILESCCC(CSC)N(C)CC(Br)C(=O)OC
InChIInChI=1S/C10H20BrNO2S/c1-5-8(7-15-4)12(2)6-9(11)10(13)14-3/h8-9H,5-7H2,1-4H3
InChIKeyWNVXTFCWGZDZLN-UHFFFAOYSA-N
XLogP2.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
CID 112661509
methyl N-methyl-N-(1-methylsulfanylbutan-2-yl)carbamate
CID 115898188
methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate
CID 81099763
2-methoxy-N-methyl-N-[(2S)-1-methylsulfanylbutan-2-yl]acetamide
CID 97109049
N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butane-1,4-diamine
CID 112660954
1-(tert-butylamino)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propan-2-ol
CID 112658783
methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate
CID 81099922
methyl 2-bromo-3-propylsulfanylpropanoate
CID 81092464
methyl 2-bromo-3-pentylsulfanylpropanoate
CID 107746184
methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 104824847
methyl 2-bromo-3-[ethyl(2-methoxyethyl)amino]propanoate
CID 81099300
ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]pentanoate
CID 112661499

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate (CID 112661543) is methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate is CCC(CSC)N(C)CC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate?
The InChIKey is WNVXTFCWGZDZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO2S/c1-5-8(7-15-4)12(2)6-9(11)10(13)14-3/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate?
methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate has a molecular weight of 298.25 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoate is sourced from PubChem (CID 112661543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).