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

C18H25NO6S — CID 8552013

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C18H25NO6S/c1-12-6-5-7-16(13(12)2)24-10-17(20)25-14(3)18(21)19(4)15-8-9-26(22,23)11-15/h5-7,14-15H,8-11H2,1-4H3/t14-,15+/m0/s1
InChIKeyVIBQRSDWRKHABN-LSDHHAIUSA-N
MW383.47 g/mol
LogP1.26
Rot. Bonds6

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

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 8552013) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID8552013
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C18H25NO6S/c1-12-6-5-7-16(13(12)2)24-10-17(20)25-14(3)18(21)19(4)15-8-9-26(22,23)11-15/h5-7,14-15H,8-11H2,1-4H3/t14-,15+/m0/s1
InChIKeyVIBQRSDWRKHABN-LSDHHAIUSA-N
XLogP1.26
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate with MolForge

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Related Compounds

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46629454
3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108878420
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060685
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7705562
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977202
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982005
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 46622130
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate
CID 51932805
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550211
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate (CID 8552013) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate is Cc1cccc(OCC(=O)O[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is VIBQRSDWRKHABN-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-12-6-5-7-16(13(12)2)24-10-17(20)25-14(3)18(21)19(4)15-8-9-26(22,23)11-15/h5-7,14-15H,8-11H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 383.47 g/mol, XLogP of 1.26, 6 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-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 8552013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).