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

C10H18N2O5S — CID 54903149

IUPAC(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid
SMILESCCN(CCCNC(=O)/C=C/C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H18N2O5S/c1-3-12(18(2,16)17)8-4-7-11-9(13)5-6-10(14)15/h5-6H,3-4,7-8H2,1-2H3,(H,11,13)(H,14,15)/b6-5+
InChIKeyUCUCMBFFORTBDB-AATRIKPKSA-N
MW278.33 g/mol
LogP-0.58
Rot. Bonds8

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

(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid (PubChem CID 54903149) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid
PubChem CID54903149
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid
SMILESCCN(CCCNC(=O)/C=C/C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H18N2O5S/c1-3-12(18(2,16)17)8-4-7-11-9(13)5-6-10(14)15/h5-6H,3-4,7-8H2,1-2H3,(H,11,13)(H,14,15)/b6-5+
InChIKeyUCUCMBFFORTBDB-AATRIKPKSA-N
XLogP-0.58
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.58
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid (CID 54903149) is (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid is CCN(CCCNC(=O)/C=C/C(=O)O)S(C)(=O)=O.
What is the InChIKey of (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid?
The InChIKey is UCUCMBFFORTBDB-AATRIKPKSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-3-12(18(2,16)17)8-4-7-11-9(13)5-6-10(14)15/h5-6H,3-4,7-8H2,1-2H3,(H,11,13)(H,14,15)/b6-5+.
What are the key properties of (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid?
(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54903149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).