ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H21N3O5S2 — CID 41155100

IUPACethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)nc1C
InChIInChI=1S/C20H21N3O5S2/c1-4-28-19(27)15-11(2)21-20(30-15)22-16(24)14(9-10-29-3)23-17(25)12-7-5-6-8-13(12)18(23)26/h5-8,14H,4,9-10H2,1-3H3,(H,21,22,24)/t14-/m1/s1
InChIKeyVAAKACXQPHAWHR-CQSZACIVSA-N
MW447.54 g/mol
LogP2.98
Rot. Bonds8

About ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 41155100) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID41155100
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Nameethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)nc1C
InChIInChI=1S/C20H21N3O5S2/c1-4-28-19(27)15-11(2)21-20(30-15)22-16(24)14(9-10-29-3)23-17(25)12-7-5-6-8-13(12)18(23)26/h5-8,14H,4,9-10H2,1-3H3,(H,21,22,24)/t14-/m1/s1
InChIKeyVAAKACXQPHAWHR-CQSZACIVSA-N
XLogP2.98
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 2679372
ethyl 2-[(2-acetyloxy-2-phenylacetyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2890942
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417
propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 18208621
(2S)-N-(1H-benzimidazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2596424
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide
CID 42930289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 41155100) is ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)nc1C.
What is the InChIKey of ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VAAKACXQPHAWHR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-4-28-19(27)15-11(2)21-20(30-15)22-16(24)14(9-10-29-3)23-17(25)12-7-5-6-8-13(12)18(23)26/h5-8,14H,4,9-10H2,1-3H3,(H,21,22,24)/t14-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 41155100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).