4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate

C18H25NO6S — CID 126491762

IUPAC4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C18H25NO6S/c1-18(2,3)26(22,23)19-15(12-14-8-6-5-7-9-14)13-25-17(21)11-10-16(20)24-4/h5-11,15,19H,12-13H2,1-4H3/b11-10+
InChIKeyWHHNPAGBJKJRCE-ZHACJKMWSA-N
MW383.47 g/mol
LogP1.59
Rot. Bonds8

About 4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126491762) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126491762
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C18H25NO6S/c1-18(2,3)26(22,23)19-15(12-14-8-6-5-7-9-14)13-25-17(21)11-10-16(20)24-4/h5-11,15,19H,12-13H2,1-4H3/b11-10+
InChIKeyWHHNPAGBJKJRCE-ZHACJKMWSA-N
XLogP1.59
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491777
bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate
CID 126492759
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(benzylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(cyclohexylmethylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 160861650
bis[(2S)-2-(tert-butylsulfonylamino)-3-methylbutyl] (E)-but-2-enedioate
CID 126492726
1-O-methyl 4-O-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-2-(phenoxycarbonylamino)-3-phenylpropyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2R)-3-phenyl-2-(propan-2-yloxycarbonylamino)propyl] (E)-but-2-enedioate
CID 158951208
methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate
CID 154713833
bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126492735
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
ethyl (2S)-2-[(1-tert-butylsulfonyl-3-phenylpropan-2-yl)amino]propanoate
CID 70073734
methyl 2-benzyl-3-oxobutanoate
CID 10679785
CID 21057494
CID 21057494

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate (CID 126491762) is 4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(Cc1ccccc1)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is WHHNPAGBJKJRCE-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-18(2,3)26(22,23)19-15(12-14-8-6-5-7-9-14)13-25-17(21)11-10-16(20)24-4/h5-11,15,19H,12-13H2,1-4H3/b11-10+.
What are the key properties of 4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 383.47 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126491762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).