ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate

C17H21N3O3S — CID 119818340

IUPACethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1csc(CN)n1)c1ccccc1C
InChIInChI=1S/C17H21N3O3S/c1-3-23-16(21)8-13(12-7-5-4-6-11(12)2)20-17(22)14-10-24-15(9-18)19-14/h4-7,10,13H,3,8-9,18H2,1-2H3,(H,20,22)
InChIKeyYOPZROHBUPRTJG-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.33
Rot. Bonds7

About ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate

ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate (PubChem CID 119818340) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate
PubChem CID119818340
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1csc(CN)n1)c1ccccc1C
InChIInChI=1S/C17H21N3O3S/c1-3-23-16(21)8-13(12-7-5-4-6-11(12)2)20-17(22)14-10-24-15(9-18)19-14/h4-7,10,13H,3,8-9,18H2,1-2H3,(H,20,22)
InChIKeyYOPZROHBUPRTJG-UHFFFAOYSA-N
XLogP2.33
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-[(1R)-1-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81375210
propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
CID 119695273
ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate
CID 88924989
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate
CID 119750803
2-(aminomethyl)-N-[1-(2-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 66375562
ethyl (3S)-3-(2-methylphenyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 124872619
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]butanoate;hydrochloride
CID 119695198
2-(aminomethyl)-N-(3-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 119790485
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315280
2-(aminomethyl)-N-(2-ethyl-1-phenylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119724628

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate?
The IUPAC name of ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate (CID 119818340) is ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate is CCOC(=O)CC(NC(=O)c1csc(CN)n1)c1ccccc1C.
What is the InChIKey of ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate?
The InChIKey is YOPZROHBUPRTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-23-16(21)8-13(12-7-5-4-6-11(12)2)20-17(22)14-10-24-15(9-18)19-14/h4-7,10,13H,3,8-9,18H2,1-2H3,(H,20,22).
What are the key properties of ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate?
ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate has a molecular weight of 347.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 119818340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).