4-(prop-2-enoylamino)butane-1,3-disulfonic acid

C7H13NO7S2 — CID 175912140

IUPAC4-(prop-2-enoylamino)butane-1,3-disulfonic acid
SMILESC=CC(=O)NCC(CCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H13NO7S2/c1-2-7(9)8-5-6(17(13,14)15)3-4-16(10,11)12/h2,6H,1,3-5H2,(H,8,9)(H,10,11,12)(H,13,14,15)
InChIKeyXDFCNZOUULKEPV-UHFFFAOYSA-N
MW287.31 g/mol
LogP-1.18
Rot. Bonds7

About 4-(prop-2-enoylamino)butane-1,3-disulfonic acid

4-(prop-2-enoylamino)butane-1,3-disulfonic acid (PubChem CID 175912140) has the molecular formula C7H13NO7S2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-(prop-2-enoylamino)butane-1,3-disulfonic acid.

Molecular Properties

Compound Name4-(prop-2-enoylamino)butane-1,3-disulfonic acid
PubChem CID175912140
Molecular FormulaC7H13NO7S2
Molecular Weight287.31 g/mol
Exact Mass287.01
IUPAC Name4-(prop-2-enoylamino)butane-1,3-disulfonic acid
SMILESC=CC(=O)NCC(CCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H13NO7S2/c1-2-7(9)8-5-6(17(13,14)15)3-4-16(10,11)12/h2,6H,1,3-5H2,(H,8,9)(H,10,11,12)(H,13,14,15)
InChIKeyXDFCNZOUULKEPV-UHFFFAOYSA-N
XLogP-1.18
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid
CID 140867402
phosphanylformic acid;prop-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
CID 161171122
pentane-1,3,5-trisulfonic acid
CID 89390936
3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid
CID 54121753
but-2-enoic acid;1-(prop-2-enoylamino)butane-2-sulfonic acid
CID 173026602
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
N-(2,2-dihydroxyethyl)prop-2-enamide
CID 22929468
sodium;hydride;(prop-2-enoylamino)methanesulfonic acid
CID 173449632
N-[2-methoxy-3-(prop-2-enoylamino)propyl]prop-2-enamide
CID 129044196
6-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 87770315
N-(2-aminopropyl)prop-2-enamide
CID 19993421
N-[2-hydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 87314754

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enoylamino)butane-1,3-disulfonic acid?
The IUPAC name of 4-(prop-2-enoylamino)butane-1,3-disulfonic acid (CID 175912140) is 4-(prop-2-enoylamino)butane-1,3-disulfonic acid.
What is the SMILES notation for 4-(prop-2-enoylamino)butane-1,3-disulfonic acid?
The canonical SMILES for 4-(prop-2-enoylamino)butane-1,3-disulfonic acid is C=CC(=O)NCC(CCS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-(prop-2-enoylamino)butane-1,3-disulfonic acid?
The InChIKey is XDFCNZOUULKEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO7S2/c1-2-7(9)8-5-6(17(13,14)15)3-4-16(10,11)12/h2,6H,1,3-5H2,(H,8,9)(H,10,11,12)(H,13,14,15).
What are the key properties of 4-(prop-2-enoylamino)butane-1,3-disulfonic acid?
4-(prop-2-enoylamino)butane-1,3-disulfonic acid has a molecular weight of 287.31 g/mol, XLogP of -1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enoylamino)butane-1,3-disulfonic acid is sourced from PubChem (CID 175912140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).