methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate

C9H18BrNO4S — CID 106731485

IUPACmethyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate
SMILESCOC(=O)C(Br)CNCCS(=O)(=O)C(C)C
InChIInChI=1S/C9H18BrNO4S/c1-7(2)16(13,14)5-4-11-6-8(10)9(12)15-3/h7-8,11H,4-6H2,1-3H3
InChIKeySMFBJTHLZFETOP-UHFFFAOYSA-N
MW316.22 g/mol
LogP0.34
Rot. Bonds7

About methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate

methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate (PubChem CID 106731485) has the molecular formula C9H18BrNO4S and a molecular weight of 316.22 g/mol. Its IUPAC name is methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate
PubChem CID106731485
Molecular FormulaC9H18BrNO4S
Molecular Weight316.22 g/mol
Exact Mass315.01
IUPAC Namemethyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate
SMILESCOC(=O)C(Br)CNCCS(=O)(=O)C(C)C
InChIInChI=1S/C9H18BrNO4S/c1-7(2)16(13,14)5-4-11-6-8(10)9(12)15-3/h7-8,11H,4-6H2,1-3H3
InChIKeySMFBJTHLZFETOP-UHFFFAOYSA-N
XLogP0.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-aminopropylamino)-2-bromopropanoate
CID 103248096
3-methyl-1-(2-propan-2-ylsulfonylethylamino)butan-2-ol
CID 106724486
2-chloro-3-methyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine
CID 106731318
methyl 2-bromo-3-(octylamino)propanoate
CID 103261436
methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate
CID 103251698
methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate
CID 103492218
methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate
CID 103265708
methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate
CID 103234576
methyl 2-bromo-3-(3-methylbutanoylamino)propanoate
CID 103492559
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079
N-(2-propan-2-ylsulfonylethyl)propan-1-amine
CID 64676405
(2R)-2-(2-propan-2-ylsulfonylethylamino)propanoic acid
CID 106727678

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate (CID 106731485) is methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate is COC(=O)C(Br)CNCCS(=O)(=O)C(C)C.
What is the InChIKey of methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate?
The InChIKey is SMFBJTHLZFETOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO4S/c1-7(2)16(13,14)5-4-11-6-8(10)9(12)15-3/h7-8,11H,4-6H2,1-3H3.
What are the key properties of methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate?
methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate has a molecular weight of 316.22 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate is sourced from PubChem (CID 106731485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).