2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid

C9H18N2O4S — CID 103239012

IUPAC2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-3-8(9(12)13)4-5-10-6-7-11-16(2,14)15/h4,10-11H,3,5-7H2,1-2H3,(H,12,13)
InChIKeyKIDJBZXOKLRSCM-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.45
Rot. Bonds8

About 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid

2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid (PubChem CID 103239012) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
PubChem CID103239012
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-3-8(9(12)13)4-5-10-6-7-11-16(2,14)15/h4,10-11H,3,5-7H2,1-2H3,(H,12,13)
InChIKeyKIDJBZXOKLRSCM-UHFFFAOYSA-N
XLogP-0.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
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'}

Analyze 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-4-[methyl-[2-(methylamino)ethyl]amino]but-2-enoic acid
CID 77101900
2-Ethyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid
CID 77102442
(Z)-4-[2-(diethylamino)ethylamino]-2-ethylbut-2-enoic acid
CID 103234087
4-[2-(Dimethylamino)ethylamino]-2-ethylbut-2-enoic acid
CID 103235270
4-[2-(Methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
4-[2-(Methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid
CID 103239006
Methyl 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoate
CID 103239007
2-Ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240253
(Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
CID 103241555
2-Ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid
CID 103242059
4-(2-Aminoethylamino)-2-ethylbut-2-enoic acid
CID 103248197
(Z)-2-ethyl-4-[2-[ethyl(methyl)amino]ethylamino]but-2-enoic acid
CID 103249185

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid (CID 103239012) is 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid is CCC(=CCNCCNS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid?
The InChIKey is KIDJBZXOKLRSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-3-8(9(12)13)4-5-10-6-7-11-16(2,14)15/h4,10-11H,3,5-7H2,1-2H3,(H,12,13).
What are the key properties of 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid?
2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103239012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).