[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate

C22H21NO4S — CID 8734898

IUPAC[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate
SMILESC[C@@H](OC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C22H21NO4S/c1-16(21(24)23-14-20-8-5-13-28-20)27-22(25)18-9-11-19(12-10-18)26-15-17-6-3-2-4-7-17/h2-13,16H,14-15H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeySHENCVJKWZLJEO-MRXNPFEDSA-N
MW395.48 g/mol
LogP4.19
Rot. Bonds8

About [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate (PubChem CID 8734898) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate
PubChem CID8734898
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate
SMILESC[C@@H](OC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C22H21NO4S/c1-16(21(24)23-14-20-8-5-13-28-20)27-22(25)18-9-11-19(12-10-18)26-15-17-6-3-2-4-7-17/h2-13,16H,14-15H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeySHENCVJKWZLJEO-MRXNPFEDSA-N
XLogP4.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
CID 46629469
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 46810938
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194215
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194216
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] quinoxaline-6-carboxylate
CID 30978765
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 47011570
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954782
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985463

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate?
The IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate (CID 8734898) is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate is C[C@@H](OC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)NCc1cccs1.
What is the InChIKey of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate?
The InChIKey is SHENCVJKWZLJEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-16(21(24)23-14-20-8-5-13-28-20)27-22(25)18-9-11-19(12-10-18)26-15-17-6-3-2-4-7-17/h2-13,16H,14-15H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate?
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate has a molecular weight of 395.48 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate is sourced from PubChem (CID 8734898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).