ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate

C20H23N3O4S — CID 29135372

IUPACethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C20H23N3O4S/c1-4-27-16(24)9-14-11-28-20(21-14)22-18(25)17(12(2)3)23-10-13-7-5-6-8-15(13)19(23)26/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,21,22,25)/t17-/m0/s1
InChIKeyVFGRVXLNYUTSMH-KRWDZBQOSA-N
MW401.49 g/mol
LogP2.87
Rot. Bonds7

About ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 29135372) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID29135372
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Nameethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)n1
InChIInChI=1S/C20H23N3O4S/c1-4-27-16(24)9-14-11-28-20(21-14)22-18(25)17(12(2)3)23-10-13-7-5-6-8-15(13)19(23)26/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,21,22,25)/t17-/m0/s1
InChIKeyVFGRVXLNYUTSMH-KRWDZBQOSA-N
XLogP2.87
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 3659980
ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180864
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
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ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725
ethyl 2-[2-(2-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23801603
ethyl 2-[2-(2-benzylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23886497
ethyl 2-[2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 24598315
ethyl 2-[2-(2-phenoxybutanoylamino)-1,3-thiazol-4-yl]acetate
CID 2948076
ethyl 2-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 119672769
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 29135372) is ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)n1.
What is the InChIKey of ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is VFGRVXLNYUTSMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-27-16(24)9-14-11-28-20(21-14)22-18(25)17(12(2)3)23-10-13-7-5-6-8-15(13)19(23)26/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,21,22,25)/t17-/m0/s1.
What are the key properties of ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 401.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 29135372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).