[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C18H28N2O6S — CID 8949591

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C18H28N2O6S/c1-12-10-13(2)17(14(3)11-12)27(23,24)20-7-6-16(21)26-15(4)18(22)19-8-9-25-5/h10-11,15,20H,6-9H2,1-5H3,(H,19,22)/t15-/m0/s1
InChIKeyVTRMARVQTVLFSF-HNNXBMFYSA-N
MW400.50 g/mol
LogP0.97
Rot. Bonds10

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 8949591) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID8949591
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C18H28N2O6S/c1-12-10-13(2)17(14(3)11-12)27(23,24)20-7-6-16(21)26-15(4)18(22)19-8-9-25-5/h10-11,15,20H,6-9H2,1-5H3,(H,19,22)/t15-/m0/s1
InChIKeyVTRMARVQTVLFSF-HNNXBMFYSA-N
XLogP0.97
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8954623
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7828808
N-(3-methoxypropyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890192
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879255
N-(3-methylbutyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 35515241
N-(3-hydroxy-4-methoxybutyl)-2,4,6-trimethylbenzenesulfonamide
CID 103876049
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614636
phenacyl 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 7978357
(2R)-2-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119370391
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 87160018
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 8576950
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322293

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 8949591) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is COCCNC(=O)[C@H](C)OC(=O)CCNS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is VTRMARVQTVLFSF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-12-10-13(2)17(14(3)11-12)27(23,24)20-7-6-16(21)26-15(4)18(22)19-8-9-25-5/h10-11,15,20H,6-9H2,1-5H3,(H,19,22)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 400.50 g/mol, XLogP of 0.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8949591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).