[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

C18H19NO7S — CID 9384383

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)O[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C18H19NO7S/c1-10-3-4-15-13(7-10)14(20)8-16(26-15)18(22)25-11(2)17(21)19-12-5-6-27(23,24)9-12/h3-4,7-8,11-12H,5-6,9H2,1-2H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyHIIACYSCTXVJQC-RYUDHWBXSA-N
MW393.42 g/mol
LogP0.95
Rot. Bonds4

About [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 9384383) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID9384383
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCc1ccc2oc(C(=O)O[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C18H19NO7S/c1-10-3-4-15-13(7-10)14(20)8-16(26-15)18(22)25-11(2)17(21)19-12-5-6-27(23,24)9-12/h3-4,7-8,11-12H,5-6,9H2,1-2H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyHIIACYSCTXVJQC-RYUDHWBXSA-N
XLogP0.95
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384465
N-[(3R)-1,1-dioxothiolan-3-yl]-6-ethyl-4-oxochromene-2-carboxamide
CID 40643679
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739012
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloro-4-oxochromene-2-carboxylate
CID 8877268
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736688
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2630507
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737842
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384405
methyl 6-methyl-4-oxochromene-2-carboxylate
CID 7021690
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8729876
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384454
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730235

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (CID 9384383) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is Cc1ccc2oc(C(=O)O[C@@H](C)C(=O)N[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is HIIACYSCTXVJQC-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-10-3-4-15-13(7-10)14(20)8-16(26-15)18(22)25-11(2)17(21)19-12-5-6-27(23,24)9-12/h3-4,7-8,11-12H,5-6,9H2,1-2H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 9384383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).