methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate

C12H17NO3S2 — CID 47031380

IUPACmethyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)SC)c1cccs1
InChIInChI=1S/C12H17NO3S2/c1-8(17-3)12(15)13-9(7-11(14)16-2)10-5-4-6-18-10/h4-6,8-9H,7H2,1-3H3,(H,13,15)
InChIKeyOJKARGPHWYECGG-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.22
Rot. Bonds6

About methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate

methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate (PubChem CID 47031380) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
PubChem CID47031380
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Namemethyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)SC)c1cccs1
InChIInChI=1S/C12H17NO3S2/c1-8(17-3)12(15)13-9(7-11(14)16-2)10-5-4-6-18-10/h4-6,8-9H,7H2,1-3H3,(H,13,15)
InChIKeyOJKARGPHWYECGG-UHFFFAOYSA-N
XLogP2.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
methyl 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoate
CID 62852003
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 46538767
methyl 3-[2-(2-chlorophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 134043484
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate (CID 47031380) is methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)C(C)SC)c1cccs1.
What is the InChIKey of methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is OJKARGPHWYECGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-8(17-3)12(15)13-9(7-11(14)16-2)10-5-4-6-18-10/h4-6,8-9H,7H2,1-3H3,(H,13,15).
What are the key properties of methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 287.41 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 47031380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).