4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid

C11H22N2O4S — CID 103241537

IUPAC4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid
SMILESCCN(CCCNCC(C)=CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H22N2O4S/c1-4-13(18(3,16)17)7-5-6-12-9-10(2)8-11(14)15/h8,12H,4-7,9H2,1-3H3,(H,14,15)
InChIKeyMFFNDOMPNCIKFS-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.28
Rot. Bonds9

About 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid

4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid (PubChem CID 103241537) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid
PubChem CID103241537
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid
SMILESCCN(CCCNCC(C)=CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H22N2O4S/c1-4-13(18(3,16)17)7-5-6-12-9-10(2)8-11(14)15/h8,12H,4-7,9H2,1-3H3,(H,14,15)
InChIKeyMFFNDOMPNCIKFS-UHFFFAOYSA-N
XLogP0.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid
CID 54903149
4-[3-[Ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993147
4-[2-(Methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
4-[2-(Methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid
CID 103239006
3-Methyl-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
CID 103239399
3-Methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240246
(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
CID 103241533
(Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
CID 103241555
2-[[3-[Ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid
CID 103241568
3-Methyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid
CID 103242042
4-(3-Aminopropylamino)-3-methylbut-2-enoic acid
CID 103248102
4-[[2-(Methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoic acid
CID 103252141

Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid (CID 103241537) is 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid is CCN(CCCNCC(C)=CC(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid?
The InChIKey is MFFNDOMPNCIKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-4-13(18(3,16)17)7-5-6-12-9-10(2)8-11(14)15/h8,12H,4-7,9H2,1-3H3,(H,14,15).
What are the key properties of 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid?
4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103241537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).