[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

C26H31N3O5S — CID 41075574

IUPAC[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C26H31N3O5S/c1-15(23(31)27-11-12-29-21(30)14-35-25(29)33)34-24(32)22-17-7-5-6-8-19(17)28-20-10-9-16(13-18(20)22)26(2,3)4/h5-8,15-16H,9-14H2,1-4H3,(H,27,31)/t15-,16-/m0/s1
InChIKeyPFBWBGWNGQDJJH-HOTGVXAUSA-N
MW497.62 g/mol
LogP3.74
Rot. Bonds6

About [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate

[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 41075574) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID41075574
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2)C(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C26H31N3O5S/c1-15(23(31)27-11-12-29-21(30)14-35-25(29)33)34-24(32)22-17-7-5-6-8-19(17)28-20-10-9-16(13-18(20)22)26(2,3)4/h5-8,15-16H,9-14H2,1-4H3,(H,27,31)/t15-,16-/m0/s1
InChIKeyPFBWBGWNGQDJJH-HOTGVXAUSA-N
XLogP3.74
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4693829
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3649083
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8997268
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 8997272
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16533620
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (2S)-2-(2-methylbutan-2-yl)-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2456506
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839977
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7872571
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839961
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139093
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839974
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 42948931

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 41075574) is [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is C[C@H](OC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2)C(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is PFBWBGWNGQDJJH-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-15(23(31)27-11-12-29-21(30)14-35-25(29)33)34-24(32)22-17-7-5-6-8-19(17)28-20-10-9-16(13-18(20)22)26(2,3)4/h5-8,15-16H,9-14H2,1-4H3,(H,27,31)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 41075574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).