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

C20H23NO7S — CID 9384465

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1cc(=O)c2cc(C)ccc2o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23NO7S/c1-4-21(14-7-8-29(25,26)11-14)19(23)13(3)27-20(24)18-10-16(22)15-9-12(2)5-6-17(15)28-18/h5-6,9-10,13-14H,4,7-8,11H2,1-3H3/t13-,14+/m1/s1
InChIKeyDRUZXSGURWXGAZ-KGLIPLIRSA-N
MW421.47 g/mol
LogP1.68
Rot. Bonds5

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

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (PubChem CID 9384465) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
PubChem CID9384465
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)c1cc(=O)c2cc(C)ccc2o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23NO7S/c1-4-21(14-7-8-29(25,26)11-14)19(23)13(3)27-20(24)18-10-16(22)15-9-12(2)5-6-17(15)28-18/h5-6,9-10,13-14H,4,7-8,11H2,1-3H3/t13-,14+/m1/s1
InChIKeyDRUZXSGURWXGAZ-KGLIPLIRSA-N
XLogP1.68
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384383
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 46625828
N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605558
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818832
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7897272
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818851
N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 35342430
N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818842
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40871452
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959176

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate (CID 9384465) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is CCN(C(=O)[C@@H](C)OC(=O)c1cc(=O)c2cc(C)ccc2o1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
The InChIKey is DRUZXSGURWXGAZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-4-21(14-7-8-29(25,26)11-14)19(23)13(3)27-20(24)18-10-16(22)15-9-12(2)5-6-17(15)28-18/h5-6,9-10,13-14H,4,7-8,11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 9384465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).