methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate

C17H21N3O3S — CID 110450425

IUPACmethyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)Cc1csc(C(N)Cc2ccccc2)n1
InChIInChI=1S/C17H21N3O3S/c1-11(17(22)23-2)19-15(21)9-13-10-24-16(20-13)14(18)8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3,(H,19,21)
InChIKeyINRMZSXHXFZUNG-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.61
Rot. Bonds7

About methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate

methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate (PubChem CID 110450425) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate
PubChem CID110450425
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)Cc1csc(C(N)Cc2ccccc2)n1
InChIInChI=1S/C17H21N3O3S/c1-11(17(22)23-2)19-15(21)9-13-10-24-16(20-13)14(18)8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3,(H,19,21)
InChIKeyINRMZSXHXFZUNG-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140
2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119225580
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 82547633
N-benzhydryl-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 38900998
2-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 82547688
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2R,3R)-3-phenoxybutan-2-yl]acetamide
CID 97215730
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2S,3S)-3-phenoxybutan-2-yl]acetamide
CID 97215731
ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141422211
methyl 2-[2-(1-amino-3-methylbutyl)-1,3-thiazol-4-yl]acetate
CID 112510215
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430
2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]propanamide
CID 62798707

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate (CID 110450425) is methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate is COC(=O)C(C)NC(=O)Cc1csc(C(N)Cc2ccccc2)n1.
What is the InChIKey of methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
The InChIKey is INRMZSXHXFZUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11(17(22)23-2)19-15(21)9-13-10-24-16(20-13)14(18)8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,18H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate?
methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate has a molecular weight of 347.44 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(1-amino-2-phenylethyl)-1,3-thiazol-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 110450425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).