[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

C18H23NO5S — CID 8732487

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23NO5S/c1-12(17(20)19-16-8-9-25(22,23)11-16)24-18(21)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10,12,16H,2-5,8-9,11H2,1H3,(H,19,20)/t12-,16-/m0/s1
InChIKeyYSRJXICUHPOPII-LRDDRELGSA-N
MW365.45 g/mol
LogP1.41
Rot. Bonds4

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 8732487) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID8732487
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H23NO5S/c1-12(17(20)19-16-8-9-25(22,23)11-16)24-18(21)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10,12,16H,2-5,8-9,11H2,1H3,(H,19,20)/t12-,16-/m0/s1
InChIKeyYSRJXICUHPOPII-LRDDRELGSA-N
XLogP1.41
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 27339753
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
N-(1,1-dioxothiolan-3-yl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxamide
CID 108511244
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887072
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732676
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740367
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 8738207
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 8738208
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (3S)-1,1-dioxothiolane-3-carboxylate
CID 94438481
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960023
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951457
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951461

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 8732487) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)CCCC2)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is YSRJXICUHPOPII-LRDDRELGSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-12(17(20)19-16-8-9-25(22,23)11-16)24-18(21)15-7-6-13-4-2-3-5-14(13)10-15/h6-7,10,12,16H,2-5,8-9,11H2,1H3,(H,19,20)/t12-,16-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 8732487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).