tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C19H31NO7S — CID 3740117

IUPACtert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOc1ccc(OC)c(S(=O)(=O)NC(COC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H31NO7S/c1-18(2,3)26-12-14(17(21)27-19(4,5)6)20-28(22,23)16-11-13(24-7)9-10-15(16)25-8/h9-11,14,20H,12H2,1-8H3
InChIKeyHMCIMNOOSKSYMC-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.51
Rot. Bonds8

About tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 3740117) has the molecular formula C19H31NO7S and a molecular weight of 417.52 g/mol. Its IUPAC name is tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID3740117
Molecular FormulaC19H31NO7S
Molecular Weight417.52 g/mol
Exact Mass417.18
IUPAC Nametert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOc1ccc(OC)c(S(=O)(=O)NC(COC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H31NO7S/c1-18(2,3)26-12-14(17(21)27-19(4,5)6)20-28(22,23)16-11-13(24-7)9-10-15(16)25-8/h9-11,14,20H,12H2,1-8H3
InChIKeyHMCIMNOOSKSYMC-UHFFFAOYSA-N
XLogP2.51
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(2,5-dimethoxyphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3866064
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244972
(2S)-5-amino-2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 9403870
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid
CID 108781283
methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 3778391
tert-butyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 5018735
(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115181
(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-ethylpropanamide
CID 9264822
tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3744506
ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 5010520
2,5-dimethoxy-N-pentan-2-ylbenzenesulfonamide
CID 2954841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 3740117) is tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COc1ccc(OC)c(S(=O)(=O)NC(COC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is HMCIMNOOSKSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO7S/c1-18(2,3)26-12-14(17(21)27-19(4,5)6)20-28(22,23)16-11-13(24-7)9-10-15(16)25-8/h9-11,14,20H,12H2,1-8H3.
What are the key properties of tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 417.52 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 3740117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).