(prop-2-enoylamino) 3-hydroxybutane-1-sulfonate

C7H13NO5S — CID 141101701

IUPAC(prop-2-enoylamino) 3-hydroxybutane-1-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)CCC(C)O
InChIInChI=1S/C7H13NO5S/c1-3-7(10)8-13-14(11,12)5-4-6(2)9/h3,6,9H,1,4-5H2,2H3,(H,8,10)
InChIKeyVTEQRBWBVVQFMC-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.68
Rot. Bonds6

About (prop-2-enoylamino) 3-hydroxybutane-1-sulfonate

(prop-2-enoylamino) 3-hydroxybutane-1-sulfonate (PubChem CID 141101701) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is (prop-2-enoylamino) 3-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Name(prop-2-enoylamino) 3-hydroxybutane-1-sulfonate
PubChem CID141101701
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name(prop-2-enoylamino) 3-hydroxybutane-1-sulfonate
SMILESC=CC(=O)NOS(=O)(=O)CCC(C)O
InChIInChI=1S/C7H13NO5S/c1-3-7(10)8-13-14(11,12)5-4-6(2)9/h3,6,9H,1,4-5H2,2H3,(H,8,10)
InChIKeyVTEQRBWBVVQFMC-UHFFFAOYSA-N
XLogP-0.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (prop-2-enoylamino) 3-hydroxybutane-1-sulfonate?
The IUPAC name of (prop-2-enoylamino) 3-hydroxybutane-1-sulfonate (CID 141101701) is (prop-2-enoylamino) 3-hydroxybutane-1-sulfonate.
What is the SMILES notation for (prop-2-enoylamino) 3-hydroxybutane-1-sulfonate?
The canonical SMILES for (prop-2-enoylamino) 3-hydroxybutane-1-sulfonate is C=CC(=O)NOS(=O)(=O)CCC(C)O.
What is the InChIKey of (prop-2-enoylamino) 3-hydroxybutane-1-sulfonate?
The InChIKey is VTEQRBWBVVQFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-3-7(10)8-13-14(11,12)5-4-6(2)9/h3,6,9H,1,4-5H2,2H3,(H,8,10).
What are the key properties of (prop-2-enoylamino) 3-hydroxybutane-1-sulfonate?
(prop-2-enoylamino) 3-hydroxybutane-1-sulfonate has a molecular weight of 223.25 g/mol, XLogP of -0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enoylamino) 3-hydroxybutane-1-sulfonate is sourced from PubChem (CID 141101701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).