[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C19H25NO5S2 — CID 9309172

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESC[C@H](OC(=O)CSc1ccc2c(c1)CCC2)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25NO5S2/c1-13(19(22)20(2)16-8-9-27(23,24)12-16)25-18(21)11-26-17-7-6-14-4-3-5-15(14)10-17/h6-7,10,13,16H,3-5,8-9,11-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyVBEQCTASQYEJPN-XJKSGUPXSA-N
MW411.55 g/mol
LogP1.84
Rot. Bonds6

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 9309172) has the molecular formula C19H25NO5S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID9309172
Molecular FormulaC19H25NO5S2
Molecular Weight411.55 g/mol
Exact Mass411.12
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESC[C@H](OC(=O)CSc1ccc2c(c1)CCC2)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25NO5S2/c1-13(19(22)20(2)16-8-9-27(23,24)12-16)25-18(21)11-26-17-7-6-14-4-3-5-15(14)10-17/h6-7,10,13,16H,3-5,8-9,11-12H2,1-2H3/t13-,16+/m0/s1
InChIKeyVBEQCTASQYEJPN-XJKSGUPXSA-N
XLogP1.84
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977202
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597370
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597323
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 55423994
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060685
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 46620433
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8737413
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574995
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 8552013
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597294
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 46618880

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 9309172) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is C[C@H](OC(=O)CSc1ccc2c(c1)CCC2)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is VBEQCTASQYEJPN-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H25NO5S2/c1-13(19(22)20(2)16-8-9-27(23,24)12-16)25-18(21)11-26-17-7-6-14-4-3-5-15(14)10-17/h6-7,10,13,16H,3-5,8-9,11-12H2,1-2H3/t13-,16+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 411.55 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 9309172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).