[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate

C18H21NO5S — CID 8985463

IUPAC[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)NCc2cccs2)ccc1OC
InChIInChI=1S/C18H21NO5S/c1-4-23-16-10-13(7-8-15(16)22-3)18(21)24-12(2)17(20)19-11-14-6-5-9-25-14/h5-10,12H,4,11H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyBHAKWYDFANPHAY-GFCCVEGCSA-N
MW363.44 g/mol
LogP3.02
Rot. Bonds8

About [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate (PubChem CID 8985463) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate
PubChem CID8985463
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@H](C)C(=O)NCc2cccs2)ccc1OC
InChIInChI=1S/C18H21NO5S/c1-4-23-16-10-13(7-8-15(16)22-3)18(21)24-12(2)17(20)19-11-14-6-5-9-25-14/h5-10,12H,4,11H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyBHAKWYDFANPHAY-GFCCVEGCSA-N
XLogP3.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
CID 9309989
3-ethoxy-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 39045573
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] quinoxaline-6-carboxylate
CID 30978765
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55420484
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8600945
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003153
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 46618381
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959157
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
CID 46629469
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985455
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954782

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate (CID 8985463) is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)O[C@H](C)C(=O)NCc2cccs2)ccc1OC.
What is the InChIKey of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is BHAKWYDFANPHAY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-4-23-16-10-13(7-8-15(16)22-3)18(21)24-12(2)17(20)19-11-14-6-5-9-25-14/h5-10,12H,4,11H2,1-3H3,(H,19,20)/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate?
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 363.44 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 8985463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).