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

C12H24N2O4S — CID 103241555

IUPAC(Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
SMILESCC/C(=C/CNCCCN(CC)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-4-11(12(15)16)7-9-13-8-6-10-14(5-2)19(3,17)18/h7,13H,4-6,8-10H2,1-3H3,(H,15,16)/b11-7-
InChIKeyBZXDZTAWNAMXFM-XFFZJAGNSA-N
MW292.40 g/mol
LogP0.67
Rot. Bonds10

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

(Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid (PubChem CID 103241555) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
PubChem CID103241555
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name(Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
SMILESCC/C(=C/CNCCCN(CC)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-4-11(12(15)16)7-9-13-8-6-10-14(5-2)19(3,17)18/h7,13H,4-6,8-10H2,1-3H3,(H,15,16)/b11-7-
InChIKeyBZXDZTAWNAMXFM-XFFZJAGNSA-N
XLogP0.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.67
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

2-Ethyl-4-[methyl-[3-(methylamino)propyl]amino]but-2-enoic acid
CID 80396306
(Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid
CID 103234588
4-[3-(Dimethylamino)propylamino]-2-ethylbut-2-enoic acid
CID 103235967
4-[2-(Methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
2-Ethyl-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
CID 103239012
2-Ethyl-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240253
4-[3-[Ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid
CID 103241537
methyl (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate
CID 103241540
2-Ethyl-4-(3-methylsulfonylpropylamino)but-2-enoic acid
CID 103242059
4-(3-Aminopropylamino)-2-ethylbut-2-enoic acid
CID 103248110
4-[[2-(Methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoic acid
CID 103252141
2-Ethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]but-2-enoic acid
CID 103256267

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid (CID 103241555) is (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid is CC/C(=C/CNCCCN(CC)S(C)(=O)=O)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid?
The InChIKey is BZXDZTAWNAMXFM-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-4-11(12(15)16)7-9-13-8-6-10-14(5-2)19(3,17)18/h7,13H,4-6,8-10H2,1-3H3,(H,15,16)/b11-7-.
What are the key properties of (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid?
(Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid has a molecular weight of 292.40 g/mol, XLogP of 0.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid is sourced from PubChem (CID 103241555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).