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

C21H28N2O3S — CID 141339163

IUPACtert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
SMILESCCc1csc([C@H](Cc2ccccc2)NC(=O)CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H28N2O3S/c1-5-16-14-27-20(22-16)17(13-15-9-7-6-8-10-15)23-18(24)11-12-19(25)26-21(2,3)4/h6-10,14,17H,5,11-13H2,1-4H3,(H,23,24)/t17-/m0/s1
InChIKeyGRVDTTXFPJTXCN-KRWDZBQOSA-N
MW388.53 g/mol
LogP4.23
Rot. Bonds8

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

tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate (PubChem CID 141339163) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
PubChem CID141339163
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Nametert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
SMILESCCc1csc([C@H](Cc2ccccc2)NC(=O)CCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H28N2O3S/c1-5-16-14-27-20(22-16)17(13-15-9-7-6-8-10-15)23-18(24)11-12-19(25)26-21(2,3)4/h6-10,14,17H,5,11-13H2,1-4H3,(H,23,24)/t17-/m0/s1
InChIKeyGRVDTTXFPJTXCN-KRWDZBQOSA-N
XLogP4.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141422211
[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
tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
CID 23327115
tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate
CID 106707409
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-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68695978
tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate
CID 174616268
amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate
CID 174635222
4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134174160
[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-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]ethyl]phenyl]sulfamic acid
CID 24815967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate (CID 141339163) is tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate is CCc1csc([C@H](Cc2ccccc2)NC(=O)CCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate?
The InChIKey is GRVDTTXFPJTXCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-5-16-14-27-20(22-16)17(13-15-9-7-6-8-10-15)23-18(24)11-12-19(25)26-21(2,3)4/h6-10,14,17H,5,11-13H2,1-4H3,(H,23,24)/t17-/m0/s1.
What are the key properties of tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate?
tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate has a molecular weight of 388.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 141339163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).