3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid

C12H24N2O4S — CID 140867402

IUPAC3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid
SMILESC=CC(=O)NCC(C)N(CC)C(C)CCS(=O)(=O)O
InChIInChI=1S/C12H24N2O4S/c1-5-12(15)13-9-11(4)14(6-2)10(3)7-8-19(16,17)18/h5,10-11H,1,6-9H2,2-4H3,(H,13,15)(H,16,17,18)
InChIKeyINTHJZGXBZNPFV-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.67
Rot. Bonds9

About 3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid

3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid (PubChem CID 140867402) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid
PubChem CID140867402
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid
SMILESC=CC(=O)NCC(C)N(CC)C(C)CCS(=O)(=O)O
InChIInChI=1S/C12H24N2O4S/c1-5-12(15)13-9-11(4)14(6-2)10(3)7-8-19(16,17)18/h5,10-11H,1,6-9H2,2-4H3,(H,13,15)(H,16,17,18)
InChIKeyINTHJZGXBZNPFV-UHFFFAOYSA-N
XLogP0.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(prop-2-enoylamino)butane-1,3-disulfonic acid
CID 175912140
N-[2-(dipropylamino)propyl]prop-2-enamide
CID 146592668
3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid
CID 54121753
phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
CID 161171122
sodium;hydride;(prop-2-enoylamino)methanesulfonic acid
CID 173449632
N-(2-aminopropyl)prop-2-enamide
CID 19993421
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
formic acid;N-(2-methylpropyl)prop-2-enamide
CID 174936612
but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
CID 173026602
N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid
CID 175014002
6-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 87770315
N-(2,3,3-trimethylbutyl)prop-2-enamide
CID 83142372

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid?
The IUPAC name of 3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid (CID 140867402) is 3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid.
What is the SMILES notation for 3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid?
The canonical SMILES for 3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid is C=CC(=O)NCC(C)N(CC)C(C)CCS(=O)(=O)O.
What is the InChIKey of 3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid?
The InChIKey is INTHJZGXBZNPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-5-12(15)13-9-11(4)14(6-2)10(3)7-8-19(16,17)18/h5,10-11H,1,6-9H2,2-4H3,(H,13,15)(H,16,17,18).
What are the key properties of 3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid?
3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid has a molecular weight of 292.40 g/mol, XLogP of 0.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid is sourced from PubChem (CID 140867402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).