[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate

C13H20N2O6S2 — CID 8943493

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
SMILESCOCCNC(=O)[C@H](C)OC(=O)CN(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H20N2O6S2/c1-10(13(17)14-6-7-20-3)21-11(16)9-15(2)23(18,19)12-5-4-8-22-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,14,17)/t10-/m0/s1
InChIKeyQLRSCHMUBNGJII-JTQLQIEISA-N
MW364.45 g/mol
LogP0.06
Rot. Bonds9

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate (PubChem CID 8943493) has the molecular formula C13H20N2O6S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
PubChem CID8943493
Molecular FormulaC13H20N2O6S2
Molecular Weight364.45 g/mol
Exact Mass364.08
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
SMILESCOCCNC(=O)[C@H](C)OC(=O)CN(C)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H20N2O6S2/c1-10(13(17)14-6-7-20-3)21-11(16)9-15(2)23(18,19)12-5-4-8-22-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,14,17)/t10-/m0/s1
InChIKeyQLRSCHMUBNGJII-JTQLQIEISA-N
XLogP0.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 3312195
ethyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 55028782
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8577792
N,N-bis(2-methoxyethyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 55327809
N-(2-hydroxypropyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 43418420
naphthalen-1-yl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 16560682
benzyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 23851783
N-(2-ethylbutyl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 115612731
2-[methyl(thiophen-2-ylsulfonyl)amino]-N-pentylacetamide
CID 18108266
(2,4-dichlorophenyl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 16560681
N-[1-(3,4-dimethylphenyl)ethyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 24607037
2-[[2-[methyl(thiophen-2-ylsulfonyl)amino]acetyl]amino]acetamide
CID 60668235

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate (CID 8943493) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate is COCCNC(=O)[C@H](C)OC(=O)CN(C)S(=O)(=O)c1cccs1.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate?
The InChIKey is QLRSCHMUBNGJII-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O6S2/c1-10(13(17)14-6-7-20-3)21-11(16)9-15(2)23(18,19)12-5-4-8-22-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,14,17)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate has a molecular weight of 364.45 g/mol, XLogP of 0.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate is sourced from PubChem (CID 8943493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).