4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid

C8H16N2O4S — CID 103239006

IUPAC4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCCNS(C)(=O)=O
InChIInChI=1S/C8H16N2O4S/c1-7(5-8(11)12)6-9-3-4-10-15(2,13)14/h5,9-10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyLEXQKONTQYOLAV-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.84
Rot. Bonds7

About 4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid

4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid (PubChem CID 103239006) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid
PubChem CID103239006
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNCCNS(C)(=O)=O
InChIInChI=1S/C8H16N2O4S/c1-7(5-8(11)12)6-9-3-4-10-15(2,13)14/h5,9-10H,3-4,6H2,1-2H3,(H,11,12)
InChIKeyLEXQKONTQYOLAV-UHFFFAOYSA-N
XLogP-0.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.84
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'}

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Related Compounds

(Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55167726
(E)-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid
CID 55237304
4-[2-(Methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76210662
3-Methyl-4-(4-methylsulfonylpiperazin-1-yl)but-2-enoic acid
CID 76218014
4-[[2-(Methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid
CID 77008757
4-[2-(Methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
(E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
CID 103239004
2-Ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
CID 103239012
Methyl 4-[2-(methanesulfonamido)ethylamino]-2-methylbut-2-enoate
CID 103239032
3-Methyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240246
(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
CID 103241533
4-[3-[Ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid
CID 103241537

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid (CID 103239006) is 4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNCCNS(C)(=O)=O.
What is the InChIKey of 4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid?
The InChIKey is LEXQKONTQYOLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-7(5-8(11)12)6-9-3-4-10-15(2,13)14/h5,9-10H,3-4,6H2,1-2H3,(H,11,12).
What are the key properties of 4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid?
4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid has a molecular weight of 236.29 g/mol, XLogP of -0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103239006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).