ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate

C19H24N2O3S — CID 141422211

IUPACethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@@H](Cc1ccccc1)c1nc(CC)cs1
InChIInChI=1S/C19H24N2O3S/c1-3-15-13-25-19(20-15)16(12-14-8-6-5-7-9-14)21-17(22)10-11-18(23)24-4-2/h5-9,13,16H,3-4,10-12H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyLYQAYWKIGIALIR-INIZCTEOSA-N
MW360.48 g/mol
LogP3.45
Rot. Bonds9

About ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate

ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate (PubChem CID 141422211) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
PubChem CID141422211
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Nameethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@@H](Cc1ccccc1)c1nc(CC)cs1
InChIInChI=1S/C19H24N2O3S/c1-3-15-13-25-19(20-15)16(12-14-8-6-5-7-9-14)21-17(22)10-11-18(23)24-4-2/h5-9,13,16H,3-4,10-12H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyLYQAYWKIGIALIR-INIZCTEOSA-N
XLogP3.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141339163
N-[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamoyl iodide
CID 90445674
methyl N-[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamate
CID 144710316
[4-[(2S)-2-[[(2S)-2-benzyl-3-ethoxy-3-oxopropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815594
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66705036
ethyl N-[(2S)-1-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 144710287
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68696673
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864639
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate
CID 63022935
[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 23642291
1-benzyl-3-[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)ethyl]urea
CID 59464668

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate (CID 141422211) is ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N[C@@H](Cc1ccccc1)c1nc(CC)cs1.
What is the InChIKey of ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate?
The InChIKey is LYQAYWKIGIALIR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-3-15-13-25-19(20-15)16(12-14-8-6-5-7-9-14)21-17(22)10-11-18(23)24-4-2/h5-9,13,16H,3-4,10-12H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate?
ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate has a molecular weight of 360.48 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 141422211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).