methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate

C17H19N3O2S — CID 96792297

IUPACmethyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate
SMILESCCc1cnc([C@@H](C)N[C@H](C(=O)OC)c2cccc(C#N)c2)s1
InChIInChI=1S/C17H19N3O2S/c1-4-14-10-19-16(23-14)11(2)20-15(17(21)22-3)13-7-5-6-12(8-13)9-18/h5-8,10-11,15,20H,4H2,1-3H3/t11-,15+/m1/s1
InChIKeyRMGKCKBBSUYNSP-ABAIWWIYSA-N
MW329.43 g/mol
LogP3.14
Rot. Bonds6

About methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate

methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate (PubChem CID 96792297) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate
PubChem CID96792297
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Namemethyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate
SMILESCCc1cnc([C@@H](C)N[C@H](C(=O)OC)c2cccc(C#N)c2)s1
InChIInChI=1S/C17H19N3O2S/c1-4-14-10-19-16(23-14)11(2)20-15(17(21)22-3)13-7-5-6-12(8-13)9-18/h5-8,10-11,15,20H,4H2,1-3H3/t11-,15+/m1/s1
InChIKeyRMGKCKBBSUYNSP-ABAIWWIYSA-N
XLogP3.14
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate with MolForge

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Related Compounds

methyl (2R)-2-(3-cyanophenyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]acetate
CID 96798790
4-cyano-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 115679309
4-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-3-nitrobenzonitrile
CID 115681183
methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate
CID 96792294
methyl 2-(3-cyanophenyl)-2-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propylamino]acetate
CID 75377435
methyl (2R)-2-(3-cyanophenyl)-2-(cyclohexylamino)acetate
CID 97234614
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
(2S,3S)-2-amino-N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-methylpentanamide
CID 103833289
1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate
CID 142791612
4-[[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107038858
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
2-[1-(3-cyanophenyl)ethylamino]ethylurea
CID 83110158

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate (CID 96792297) is methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate is CCc1cnc([C@@H](C)N[C@H](C(=O)OC)c2cccc(C#N)c2)s1.
What is the InChIKey of methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate?
The InChIKey is RMGKCKBBSUYNSP-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-4-14-10-19-16(23-14)11(2)20-15(17(21)22-3)13-7-5-6-12(8-13)9-18/h5-8,10-11,15,20H,4H2,1-3H3/t11-,15+/m1/s1.
What are the key properties of methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate?
methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate has a molecular weight of 329.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]amino]acetate is sourced from PubChem (CID 96792297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).