methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate

C24H48N4O8S2 — CID 90791035

IUPACmethyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate
SMILESC=CCN(C(C)C)S(=O)(=O)N(CC=C)C(C(=O)OC)C(C)C.COC(=O)C(NS(=O)(=O)NC(C)C)C(C)C
InChIInChI=1S/C15H28N2O4S.C9H20N2O4S/c1-8-10-16(13(5)6)22(19,20)17(11-9-2)14(12(3)4)15(18)21-7;1-6(2)8(9(12)15-5)11-16(13,14)10-7(3)4/h8-9,12-14H,1-2,10-11H2,3-7H3;6-8,10-11H,1-5H3
InChIKeyBJIVLQBUTMLFJU-UHFFFAOYSA-N
MW584.80 g/mol
LogP1.83
Rot. Bonds16

About methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate

methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate (PubChem CID 90791035) has the molecular formula C24H48N4O8S2 and a molecular weight of 584.80 g/mol. Its IUPAC name is methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate
PubChem CID90791035
Molecular FormulaC24H48N4O8S2
Molecular Weight584.80 g/mol
Exact Mass584.29
IUPAC Namemethyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate
SMILESC=CCN(C(C)C)S(=O)(=O)N(CC=C)C(C(=O)OC)C(C)C.COC(=O)C(NS(=O)(=O)NC(C)C)C(C)C
InChIInChI=1S/C15H28N2O4S.C9H20N2O4S/c1-8-10-16(13(5)6)22(19,20)17(11-9-2)14(12(3)4)15(18)21-7;1-6(2)8(9(12)15-5)11-16(13,14)10-7(3)4/h8-9,12-14H,1-2,10-11H2,3-7H3;6-8,10-11H,1-5H3
InChIKeyBJIVLQBUTMLFJU-UHFFFAOYSA-N
XLogP1.83
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.80
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate with MolForge

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Related Compounds

methyl 2-(ethylsulfamoylamino)-3-methylbutanoate
CID 114811430
methyl 2-(tert-butylsulfamoylamino)-3-methylbutanoate
CID 114811428
methyl 2-[(1-ethoxy-1-oxopropan-2-yl)sulfamoylamino]-3-methylbutanoate
CID 22627927
methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate
CID 10625319
methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate
CID 63821804
methyl (2S)-2-[[3-[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylsulfonylamino]methyl]phenyl]methylamino]-3-methylbutanoate
CID 24762010
N'-hydroxy-3-methyl-2-(propan-2-ylsulfamoylamino)butanimidamide
CID 104978521
(2S)-3-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977898
methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
methyl 2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate
CID 54275625
methyl (2R,3S)-2-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-prop-2-enylamino]-3-hydroxybutanoate
CID 57292993
methyl 3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 4662809

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate (CID 90791035) is methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate is C=CCN(C(C)C)S(=O)(=O)N(CC=C)C(C(=O)OC)C(C)C.COC(=O)C(NS(=O)(=O)NC(C)C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate?
The InChIKey is BJIVLQBUTMLFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S.C9H20N2O4S/c1-8-10-16(13(5)6)22(19,20)17(11-9-2)14(12(3)4)15(18)21-7;1-6(2)8(9(12)15-5)11-16(13,14)10-7(3)4/h8-9,12-14H,1-2,10-11H2,3-7H3;6-8,10-11H,1-5H3.
What are the key properties of methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate?
methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate has a molecular weight of 584.80 g/mol, XLogP of 1.83, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[propan-2-yl(prop-2-enyl)sulfamoyl]-prop-2-enylamino]butanoate;methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate is sourced from PubChem (CID 90791035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).