ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate

C16H20N2O2S — CID 106509533

IUPACethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate
SMILESCCOC(=O)C(CN)(Cc1nc(C)cs1)c1ccccc1
InChIInChI=1S/C16H20N2O2S/c1-3-20-15(19)16(11-17,13-7-5-4-6-8-13)9-14-18-12(2)10-21-14/h4-8,10H,3,9,11,17H2,1-2H3
InChIKeyHEWXQCVEOOBXHA-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.45
Rot. Bonds6

About ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate

ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate (PubChem CID 106509533) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate
PubChem CID106509533
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate
SMILESCCOC(=O)C(CN)(Cc1nc(C)cs1)c1ccccc1
InChIInChI=1S/C16H20N2O2S/c1-3-20-15(19)16(11-17,13-7-5-4-6-8-13)9-14-18-12(2)10-21-14/h4-8,10H,3,9,11,17H2,1-2H3
InChIKeyHEWXQCVEOOBXHA-UHFFFAOYSA-N
XLogP2.45
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate
CID 106488186
3-ethoxycarbonyl-3-phenylpentanoic acid
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ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate
CID 102639208
ethyl (2S)-2-(aminomethyl)-2-(3-methoxyphenyl)-3-phenylpropanoate
CID 124561920
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706864
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate
CID 106490696
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
2-(aminomethyl)-3-(6-methyl-2-pyridinyl)-2-phenylpropanoic acid
CID 106489334
ethyl 2-methyl-2-naphthalen-2-yl-3-thiophen-2-ylpropanoate
CID 117048785

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate (CID 106509533) is ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate is CCOC(=O)C(CN)(Cc1nc(C)cs1)c1ccccc1.
What is the InChIKey of ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate?
The InChIKey is HEWXQCVEOOBXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-20-15(19)16(11-17,13-7-5-4-6-8-13)9-14-18-12(2)10-21-14/h4-8,10H,3,9,11,17H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate?
ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate has a molecular weight of 304.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate is sourced from PubChem (CID 106509533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).