[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate

C17H23NO6S — CID 8737842

IUPAC[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
SMILESCc1cccc(O[C@H](C)C(=O)O[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H23NO6S/c1-11-5-4-6-15(9-11)23-13(3)17(20)24-12(2)16(19)18-14-7-8-25(21,22)10-14/h4-6,9,12-14H,7-8,10H2,1-3H3,(H,18,19)/t12-,13-,14-/m1/s1
InChIKeyLWCGGKGAMZUWTO-MGPQQGTHSA-N
MW369.44 g/mol
LogP1.00
Rot. Bonds6

About [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate (PubChem CID 8737842) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
PubChem CID8737842
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
SMILESCc1cccc(O[C@H](C)C(=O)O[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H23NO6S/c1-11-5-4-6-15(9-11)23-13(3)17(20)24-12(2)16(19)18-14-7-8-25(21,22)10-14/h4-6,9,12-14H,7-8,10H2,1-3H3,(H,18,19)/t12-,13-,14-/m1/s1
InChIKeyLWCGGKGAMZUWTO-MGPQQGTHSA-N
XLogP1.00
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
CID 8639967
N-(1,1-dioxothiolan-3-yl)-2-(4-phenoxyphenoxy)propanamide
CID 18837889
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[2-(3-methylphenoxy)ethylsulfanyl]propanamide
CID 26633008
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384208
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982661
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501917
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384383
(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 1306688
N-cyclooctyl-2-(3-methylphenoxy)propanamide
CID 2976571
N-cyclododecyl-2-(3-methylphenoxy)propanamide
CID 3912808
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737918

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate?
The IUPAC name of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate (CID 8737842) is [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate.
What is the SMILES notation for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate?
The canonical SMILES for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate is Cc1cccc(O[C@H](C)C(=O)O[C@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate?
The InChIKey is LWCGGKGAMZUWTO-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-11-5-4-6-15(9-11)23-13(3)17(20)24-12(2)16(19)18-14-7-8-25(21,22)10-14/h4-6,9,12-14H,7-8,10H2,1-3H3,(H,18,19)/t12-,13-,14-/m1/s1.
What are the key properties of [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate?
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate has a molecular weight of 369.44 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate is sourced from PubChem (CID 8737842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).