methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate

C12H19NO4S2 — CID 64630549

IUPACmethyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(C)CS(C)(=O)=O)c1cccs1
InChIInChI=1S/C12H19NO4S2/c1-9(8-19(3,15)16)13-10(7-12(14)17-2)11-5-4-6-18-11/h4-6,9-10,13H,7-8H2,1-3H3
InChIKeyOJWWSFIIYKIYFF-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.38
Rot. Bonds7

About methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate

methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate (PubChem CID 64630549) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
PubChem CID64630549
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Namemethyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(C)CS(C)(=O)=O)c1cccs1
InChIInChI=1S/C12H19NO4S2/c1-9(8-19(3,15)16)13-10(7-12(14)17-2)11-5-4-6-18-11/h4-6,9-10,13H,7-8H2,1-3H3
InChIKeyOJWWSFIIYKIYFF-UHFFFAOYSA-N
XLogP1.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(1-cyclopropylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 113489791
N-(1,2-dithiophen-2-ylethyl)-1-methylsulfonylpropan-2-amine
CID 64629979
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate
CID 43725033
methyl 3-(benzenesulfonamido)-3-thiophen-2-ylpropanoate
CID 60715441
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)sulfamoyl]propanoic acid
CID 43714462
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-(cyclopropylamino)-3-thiophen-2-ylpropanoate
CID 103439049
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate (CID 64630549) is methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(C)CS(C)(=O)=O)c1cccs1.
What is the InChIKey of methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is OJWWSFIIYKIYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-9(8-19(3,15)16)13-10(7-12(14)17-2)11-5-4-6-18-11/h4-6,9-10,13H,7-8H2,1-3H3.
What are the key properties of methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 305.42 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 64630549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).