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

C10H20N2O4S — CID 103241533

IUPAC(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
SMILESCCN(CCCNC/C=C/C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-3-12(17(2,15)16)9-5-8-11-7-4-6-10(13)14/h4,6,11H,3,5,7-9H2,1-2H3,(H,13,14)/b6-4+
InChIKeyFTGWJWLCCHVVPM-GQCTYLIASA-N
MW264.35 g/mol
LogP-0.11
Rot. Bonds9

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

(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid (PubChem CID 103241533) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
PubChem CID103241533
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
SMILESCCN(CCCNC/C=C/C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H20N2O4S/c1-3-12(17(2,15)16)9-5-8-11-7-4-6-10(13)14/h4,6,11H,3,5,7-9H2,1-2H3,(H,13,14)/b6-4+
InChIKeyFTGWJWLCCHVVPM-GQCTYLIASA-N
XLogP-0.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.11
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
ethyl (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate
CID 80547251
4-[2-(Methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
(E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
CID 103239004
4-[2-(Methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid
CID 103239006
(E)-4-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
CID 103239397
4-[3-[Ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid
CID 103241537
(E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid
CID 103241580
(E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid
CID 103242040
4-[[2-(Methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoic acid
CID 103252141
(E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid
CID 103252149
4-[[2-(Methanesulfonamido)-2-methylpropyl]amino]-3-methylbut-2-enoic acid
CID 103252150

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid (CID 103241533) is (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid is CCN(CCCNC/C=C/C(=O)O)S(C)(=O)=O.
What is the InChIKey of (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid?
The InChIKey is FTGWJWLCCHVVPM-GQCTYLIASA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-3-12(17(2,15)16)9-5-8-11-7-4-6-10(13)14/h4,6,11H,3,5,7-9H2,1-2H3,(H,13,14)/b6-4+.
What are the key properties of (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid?
(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid has a molecular weight of 264.35 g/mol, XLogP of -0.11, 9 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]but-2-enoic acid is sourced from PubChem (CID 103241533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).