3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid

C6H11NO5S — CID 54121753

IUPAC3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(O)CCS(=O)(=O)O
InChIInChI=1S/C6H11NO5S/c1-2-5(8)7-6(9)3-4-13(10,11)12/h2,6,9H,1,3-4H2,(H,7,8)(H,10,11,12)
InChIKeyNOEUGVVNEOZZNQ-UHFFFAOYSA-N
MW209.22 g/mol
LogP-1.12
Rot. Bonds5

About 3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid

3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 54121753) has the molecular formula C6H11NO5S and a molecular weight of 209.22 g/mol. Its IUPAC name is 3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID54121753
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(O)CCS(=O)(=O)O
InChIInChI=1S/C6H11NO5S/c1-2-5(8)7-6(9)3-4-13(10,11)12/h2,6,9H,1,3-4H2,(H,7,8)(H,10,11,12)
InChIKeyNOEUGVVNEOZZNQ-UHFFFAOYSA-N
XLogP-1.12
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-(2-methylprop-2-enoylamino)propane-1-sulfonic acid
CID 54469633
4-(prop-2-enoylamino)butane-1,3-disulfonic acid
CID 175912140
N-[2-hydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 87314754
N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 129044406
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid
CID 87135022
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
3-[ethyl-[1-(prop-2-enoylamino)propan-2-yl]amino]butane-1-sulfonic acid
CID 140867402
2-(prop-2-enoylamino)undecane-1-sulfonic acid
CID 156701088
benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol
CID 174886545
2-hydroxypropane-1-sulfonic acid;N-methylprop-2-enamide
CID 175329174
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid (CID 54121753) is 3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(O)CCS(=O)(=O)O.
What is the InChIKey of 3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is NOEUGVVNEOZZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5S/c1-2-5(8)7-6(9)3-4-13(10,11)12/h2,6,9H,1,3-4H2,(H,7,8)(H,10,11,12).
What are the key properties of 3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid?
3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 209.22 g/mol, XLogP of -1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 54121753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).