methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate

C13H18N2O4S — CID 43409775

IUPACmethyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CC(NC(C)=O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-9(16)14-10(11-5-4-6-20-11)7-12(17)15(2)8-13(18)19-3/h4-6,10H,7-8H2,1-3H3,(H,14,16)
InChIKeyLZTFVYRBSTZVQS-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.95
Rot. Bonds6

About methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate

methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate (PubChem CID 43409775) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate
PubChem CID43409775
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)CC(NC(C)=O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-9(16)14-10(11-5-4-6-20-11)7-12(17)15(2)8-13(18)19-3/h4-6,10H,7-8H2,1-3H3,(H,14,16)
InChIKeyLZTFVYRBSTZVQS-UHFFFAOYSA-N
XLogP0.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetamido-N-[(3-methoxyphenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 51311545
4-[[[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]-methylamino]methyl]-N-methylbenzamide
CID 38744358
(3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 99865964
(3R)-3-acetamido-N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-thiophen-2-ylpropanamide
CID 94017825
(3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 42011765
3-acetamido-N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-thiophen-2-ylpropanamide
CID 42931784
propan-2-yl 3-acetamido-3-thiophen-2-ylpropanoate
CID 112723428
ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate
CID 51134382
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate
CID 60712518
(3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 41303482
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
3-acetamido-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-thiophen-2-ylpropanamide
CID 55573033

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate (CID 43409775) is methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate is COC(=O)CN(C)C(=O)CC(NC(C)=O)c1cccs1.
What is the InChIKey of methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate?
The InChIKey is LZTFVYRBSTZVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9(16)14-10(11-5-4-6-20-11)7-12(17)15(2)8-13(18)19-3/h4-6,10H,7-8H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate?
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate has a molecular weight of 298.36 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate is sourced from PubChem (CID 43409775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).