1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate

C14H25NO6S — CID 126491791

IUPAC1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)CS(=O)(=O)NCCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C14H25NO6S/c1-11(2)10-22(18,19)15-8-5-9-20-13(16)6-7-14(17)21-12(3)4/h6-7,11-12,15H,5,8-10H2,1-4H3/b7-6+
InChIKeyMBYZCKIUPMTLQI-VOTSOKGWSA-N
MW335.42 g/mol
LogP1.00
Rot. Bonds10

About 1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate

1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 126491791) has the molecular formula C14H25NO6S and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID126491791
Molecular FormulaC14H25NO6S
Molecular Weight335.42 g/mol
Exact Mass335.14
IUPAC Name1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)CS(=O)(=O)NCCCOC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C14H25NO6S/c1-11(2)10-22(18,19)15-8-5-9-20-13(16)6-7-14(17)21-12(3)4/h6-7,11-12,15H,5,8-10H2,1-4H3/b7-6+
InChIKeyMBYZCKIUPMTLQI-VOTSOKGWSA-N
XLogP1.00
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-propan-2-yl 1-O-[2-(propan-2-ylsulfonylamino)ethyl] (E)-but-2-enedioate
CID 126491681
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849
1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491686
1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492433
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
CID 85365439
1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
CID 91698671
methyl 3-(2-methylpropylsulfonylamino)propanoate
CID 62733313
2-[2-(2-methylpropylsulfonylamino)ethoxy]acetic acid
CID 79457640
4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91728091

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 126491791) is 1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate is CC(C)CS(=O)(=O)NCCCOC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of 1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is MBYZCKIUPMTLQI-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H25NO6S/c1-11(2)10-22(18,19)15-8-5-9-20-13(16)6-7-14(17)21-12(3)4/h6-7,11-12,15H,5,8-10H2,1-4H3/b7-6+.
What are the key properties of 1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 335.42 g/mol, XLogP of 1.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(2-methylpropylsulfonylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 126491791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).