methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate

C12H17NO3S2 — CID 54942369

IUPACmethyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate
SMILESCOC(=O)CN(C(=O)CSc1cccs1)C(C)C
InChIInChI=1S/C12H17NO3S2/c1-9(2)13(7-11(15)16-3)10(14)8-18-12-5-4-6-17-12/h4-6,9H,7-8H2,1-3H3
InChIKeyLRPOQKLPKHDQBP-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.25
Rot. Bonds6

About methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate

methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate (PubChem CID 54942369) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate
PubChem CID54942369
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Namemethyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate
SMILESCOC(=O)CN(C(=O)CSc1cccs1)C(C)C
InChIInChI=1S/C12H17NO3S2/c1-9(2)13(7-11(15)16-3)10(14)8-18-12-5-4-6-17-12/h4-6,9H,7-8H2,1-3H3
InChIKeyLRPOQKLPKHDQBP-UHFFFAOYSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate
CID 54942077
methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate
CID 60767024
(2R)-5-methoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107820540
3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid
CID 62827236
1-thiophen-2-ylsulfanylpropan-2-one
CID 521033
(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 61131354
N-(1-hydroxypropan-2-yl)-2-thiophen-2-ylsulfanylacetamide
CID 43427808
methyl 2-[methyl(1-thiophen-2-ylethyl)amino]acetate
CID 60699787
methyl 2-[[(2R)-2-amino-2-phenylacetyl]-propan-2-ylamino]acetate
CID 61164332
methyl 2-hydroxy-3-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoate
CID 103958096
methyl 2-[3-aminopropanoyl(propan-2-yl)amino]acetate
CID 60946562
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]-propan-2-ylamino]acetate
CID 55028892

Frequently Asked Questions

What is the IUPAC name of methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate?
The IUPAC name of methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate (CID 54942369) is methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate.
What is the SMILES notation for methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate?
The canonical SMILES for methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate is COC(=O)CN(C(=O)CSc1cccs1)C(C)C.
What is the InChIKey of methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate?
The InChIKey is LRPOQKLPKHDQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-9(2)13(7-11(15)16-3)10(14)8-18-12-5-4-6-17-12/h4-6,9H,7-8H2,1-3H3.
What are the key properties of methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate?
methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate has a molecular weight of 287.41 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[propan-2-yl-(2-thiophen-2-ylsulfanylacetyl)amino]acetate is sourced from PubChem (CID 54942369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).