methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate

C12H18BrNO2S — CID 103244670

IUPACmethyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(c1cccs1)C(C)C
InChIInChI=1S/C12H18BrNO2S/c1-8(2)11(10-5-4-6-17-10)14-7-9(13)12(15)16-3/h4-6,8-9,11,14H,7H2,1-3H3
InChIKeyYNHIBGMISPQNTI-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.97
Rot. Bonds6

About methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate

methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate (PubChem CID 103244670) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
PubChem CID103244670
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Namemethyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(c1cccs1)C(C)C
InChIInChI=1S/C12H18BrNO2S/c1-8(2)11(10-5-4-6-17-10)14-7-9(13)12(15)16-3/h4-6,8-9,11,14H,7H2,1-3H3
InChIKeyYNHIBGMISPQNTI-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
CID 103238683
2-amino-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanamide
CID 103244688
methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
CID 113436506
methyl 2-thiophen-2-ylpropanoate
CID 12819459
2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
CID 43699738
methyl 2-bromo-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 103492522
methyl 2-chloro-2-thiophen-2-ylacetate
CID 60704267
N,N-dimethyl-N'-(2-methyl-1-thiophen-2-ylpropyl)-1-thiophen-2-ylethane-1,2-diamine
CID 43770180
methyl 2-methyl-3-thiophen-2-ylbutanoate
CID 177194529
3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butan-1-amine
CID 43225862
2-bromo-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 63681207
1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate (CID 103244670) is methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate is COC(=O)C(Br)CNC(c1cccs1)C(C)C.
What is the InChIKey of methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate?
The InChIKey is YNHIBGMISPQNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-8(2)11(10-5-4-6-17-10)14-7-9(13)12(15)16-3/h4-6,8-9,11,14H,7H2,1-3H3.
What are the key properties of methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate?
methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate has a molecular weight of 320.25 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate is sourced from PubChem (CID 103244670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).