anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate

C24H32N2O6S — CID 175237743

IUPACanisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate
SMILESC=CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1)C(C(N)=O)C(C)C.COc1ccccc1
InChIInChI=1S/C17H24N2O5S.C7H8O/c1-5-10-25(22,23)19(15(12(2)3)16(18)20)11-13-6-8-14(9-7-13)17(21)24-4;1-8-7-5-3-2-4-6-7/h5-9,12,15H,1,10-11H2,2-4H3,(H2,18,20);2-6H,1H3
InChIKeyUEMNDHVGWMOTHX-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.00
Rot. Bonds10

About anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate

anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate (PubChem CID 175237743) has the molecular formula C24H32N2O6S and a molecular weight of 476.60 g/mol. Its IUPAC name is anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameanisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate
PubChem CID175237743
Molecular FormulaC24H32N2O6S
Molecular Weight476.60 g/mol
Exact Mass476.20
IUPAC Nameanisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate
SMILESC=CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1)C(C(N)=O)C(C)C.COc1ccccc1
InChIInChI=1S/C17H24N2O5S.C7H8O/c1-5-10-25(22,23)19(15(12(2)3)16(18)20)11-13-6-8-14(9-7-13)17(21)24-4;1-8-7-5-3-2-4-6-7/h5-9,12,15H,1,10-11H2,2-4H3,(H2,18,20);2-6H,1H3
InChIKeyUEMNDHVGWMOTHX-UHFFFAOYSA-N
XLogP3.00
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
CID 69451351
anisole;methyl 2-[(2-aminophenyl)methyl-prop-2-enylsulfonylamino]-3-hydroxypropanoate
CID 174389227
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-[[(4-methoxyphenyl)methyl-methylsulfamoyl]methyl]benzoate
CID 46770861
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 4-[[bis(prop-2-enyl)amino]methyl]benzoate
CID 10263907
methyl 4-[[[4-(aminomethyl)phenyl]methyl-[(3-methoxyphenyl)methyl]amino]methyl]benzoate
CID 142934608
N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine
CID 101262200
methyl 4-[cyclopropyl-[(4-methoxyphenyl)methyl]carbamoyl]benzoate
CID 9298633
methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate
CID 69323057
methyl 4-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoate
CID 9019563
methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961

Frequently Asked Questions

What is the IUPAC name of anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate?
The IUPAC name of anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate (CID 175237743) is anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate.
What is the SMILES notation for anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate?
The canonical SMILES for anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate is C=CCS(=O)(=O)N(Cc1ccc(C(=O)OC)cc1)C(C(N)=O)C(C)C.COc1ccccc1.
What is the InChIKey of anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate?
The InChIKey is UEMNDHVGWMOTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S.C7H8O/c1-5-10-25(22,23)19(15(12(2)3)16(18)20)11-13-6-8-14(9-7-13)17(21)24-4;1-8-7-5-3-2-4-6-7/h5-9,12,15H,1,10-11H2,2-4H3,(H2,18,20);2-6H,1H3.
What are the key properties of anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate?
anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate has a molecular weight of 476.60 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate is sourced from PubChem (CID 175237743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).