3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H22N2O6S — CID 86291522

IUPAC3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC=CS(=O)(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H22N2O6S/c1-5-25(22,23)18-12-8-6-11(7-9-12)10-13(14(19)20)17-15(21)24-16(2,3)4/h5-9,13,18H,1,10H2,2-4H3,(H,17,21)(H,19,20)
InChIKeyRIUAVRJMBGSYFS-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.09
Rot. Bonds7

About 3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 86291522) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID86291522
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC=CS(=O)(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H22N2O6S/c1-5-25(22,23)18-12-8-6-11(7-9-12)10-13(14(19)20)17-15(21)24-16(2,3)4/h5-9,13,18H,1,10H2,2-4H3,(H,17,21)(H,19,20)
InChIKeyRIUAVRJMBGSYFS-UHFFFAOYSA-N
XLogP2.09
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropyl]phenyl]sulfamic acid
CID 126737533
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 86291522) is 3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C=CS(=O)(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is RIUAVRJMBGSYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-5-25(22,23)18-12-8-6-11(7-9-12)10-13(14(19)20)17-15(21)24-16(2,3)4/h5-9,13,18H,1,10H2,2-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 370.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 86291522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).