[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate

C19H27NO6S — CID 9060685

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H27NO6S/c1-13(2)15-5-7-17(8-6-15)25-11-18(21)26-14(3)19(22)20(4)16-9-10-27(23,24)12-16/h5-8,13-14,16H,9-12H2,1-4H3/t14-,16+/m0/s1
InChIKeyBZKQKLDGCGFJHE-GOEBONIOSA-N
MW397.49 g/mol
LogP1.77
Rot. Bonds7

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 9060685) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID9060685
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H27NO6S/c1-13(2)15-5-7-17(8-6-15)25-11-18(21)26-14(3)19(22)20(4)16-9-10-27(23,24)12-16/h5-8,13-14,16H,9-12H2,1-4H3/t14-,16+/m0/s1
InChIKeyBZKQKLDGCGFJHE-GOEBONIOSA-N
XLogP1.77
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598191
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 8552013
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972547
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977202
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 7123356
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 35525279
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309172

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate (CID 9060685) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is BZKQKLDGCGFJHE-GOEBONIOSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-13(2)15-5-7-17(8-6-15)25-11-18(21)26-14(3)19(22)20(4)16-9-10-27(23,24)12-16/h5-8,13-14,16H,9-12H2,1-4H3/t14-,16+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 397.49 g/mol, XLogP of 1.77, 7 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-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 9060685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).