methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate

C16H19NO2S — CID 62881287

IUPACmethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
SMILESCOC(=O)C(CCc1ccccc1)NCc1cccs1
InChIInChI=1S/C16H19NO2S/c1-19-16(18)15(17-12-14-8-5-11-20-14)10-9-13-6-3-2-4-7-13/h2-8,11,15,17H,9-10,12H2,1H3
InChIKeyAZYJXEPUSIOTKE-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.01
Rot. Bonds7

About methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate

methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate (PubChem CID 62881287) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
PubChem CID62881287
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
SMILESCOC(=O)C(CCc1ccccc1)NCc1cccs1
InChIInChI=1S/C16H19NO2S/c1-19-16(18)15(17-12-14-8-5-11-20-14)10-9-13-6-3-2-4-7-13/h2-8,11,15,17H,9-10,12H2,1H3
InChIKeyAZYJXEPUSIOTKE-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881288
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
ethyl 2-(thiophen-2-ylmethylamino)heptanoate
CID 54895021
3-phenyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 20720633
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
ethyl 2-(thiophen-2-ylmethylamino)nonanoate
CID 63523767
4-methoxy-4-methyl-2-(thiophen-2-ylmethylamino)pentanoic acid
CID 106675991
(2S)-2-amino-4-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 104983787
dimethyl 2-(benzylamino)hexanedioate
CID 46910884
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507

Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate?
The IUPAC name of methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate (CID 62881287) is methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate?
The canonical SMILES for methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate is COC(=O)C(CCc1ccccc1)NCc1cccs1.
What is the InChIKey of methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate?
The InChIKey is AZYJXEPUSIOTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-19-16(18)15(17-12-14-8-5-11-20-14)10-9-13-6-3-2-4-7-13/h2-8,11,15,17H,9-10,12H2,1H3.
What are the key properties of methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate?
methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate has a molecular weight of 289.40 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate is sourced from PubChem (CID 62881287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).