but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid

C11H19NO6S — CID 173026602

IUPACbut-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
SMILESC=CC(=O)NCC(CC)S(=O)(=O)O.CC=CC(=O)O
InChIInChI=1S/C7H13NO4S.C4H6O2/c1-3-6(13(10,11)12)5-8-7(9)4-2;1-2-3-4(5)6/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);2-3H,1H3,(H,5,6)
InChIKeyKJXFJTFZOLKHBW-UHFFFAOYSA-N
MW293.34 g/mol
LogP0.60
Rot. Bonds6

About but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid

but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid (PubChem CID 173026602) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid.

Molecular Properties

Compound Namebut-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
PubChem CID173026602
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Namebut-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
SMILESC=CC(=O)NCC(CC)S(=O)(=O)O.CC=CC(=O)O
InChIInChI=1S/C7H13NO4S.C4H6O2/c1-3-6(13(10,11)12)5-8-7(9)4-2;1-2-3-4(5)6/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);2-3H,1H3,(H,5,6)
InChIKeyKJXFJTFZOLKHBW-UHFFFAOYSA-N
XLogP0.60
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
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'}

Analyze but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic 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

phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
CID 161171122
4-(prop-2-enoylamino)butane-1,3-disulfonic acid
CID 175912140
N-[2-methoxy-3-(prop-2-enoylamino)propyl]prop-2-enamide
CID 129044196
1-aminopropane-1-sulfonic acid;prop-2-enoic acid
CID 162096316
3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid
CID 140867402
(E)-but-2-enoic acid
CID 637090
(E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid
CID 87673476
N-(2,2-dihydroxyethyl)prop-2-enamide
CID 22929468
N-(2-aminopropyl)prop-2-enamide
CID 19993421
6-prop-2-enoyloxyhexane-3-sulfonic acid
CID 140531480
carbonic acid;N-hexylprop-2-enamide
CID 22445987
methanesulfonic acid;prop-2-enoic acid
CID 87706639

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
The IUPAC name of but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid (CID 173026602) is but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid.
What is the SMILES notation for but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
The canonical SMILES for but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid is C=CC(=O)NCC(CC)S(=O)(=O)O.CC=CC(=O)O.
What is the InChIKey of but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
The InChIKey is KJXFJTFZOLKHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C4H6O2/c1-3-6(13(10,11)12)5-8-7(9)4-2;1-2-3-4(5)6/h4,6H,2-3,5H2,1H3,(H,8,9)(H,10,11,12);2-3H,1H3,(H,5,6).
What are the key properties of but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid?
but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid has a molecular weight of 293.34 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid is sourced from PubChem (CID 173026602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).