propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate

C17H21N3O3S — CID 119695273

IUPACpropan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1csc(CN)n1)c1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-11(2)23-16(21)8-13(12-6-4-3-5-7-12)20-17(22)14-10-24-15(9-18)19-14/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,20,22)
InChIKeyODYUSUHBDORMEG-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.41
Rot. Bonds7

About propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate

propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 119695273) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID119695273
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namepropan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1csc(CN)n1)c1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-11(2)23-16(21)8-13(12-6-4-3-5-7-12)20-17(22)14-10-24-15(9-18)19-14/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,20,22)
InChIKeyODYUSUHBDORMEG-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(aminomethyl)-N-(3-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 119790485
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-bromophenyl)propanoate
CID 119750803
ethyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoate
CID 119818340
3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 70001978
propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 46657556
2-(aminomethyl)-N-(2-ethyl-1-phenylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119724628
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]butanoate;hydrochloride
CID 119695198
(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
2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 119719349
2-(aminomethyl)-N-(2-methoxy-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 119703923

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate (CID 119695273) is propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate is CC(C)OC(=O)CC(NC(=O)c1csc(CN)n1)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is ODYUSUHBDORMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11(2)23-16(21)8-13(12-6-4-3-5-7-12)20-17(22)14-10-24-15(9-18)19-14/h3-7,10-11,13H,8-9,18H2,1-2H3,(H,20,22).
What are the key properties of propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate?
propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 347.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 119695273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).