3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid

C3H7NO5S — CID 103574313

IUPAC3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid
SMILESNC(=O)CC(O)S(=O)(=O)O
InChIInChI=1S/C3H7NO5S/c4-2(5)1-3(6)10(7,8)9/h3,6H,1H2,(H2,4,5)(H,7,8,9)
InChIKeyBYZCMTZDVJNPPS-UHFFFAOYSA-N
MW169.16 g/mol
LogP-1.93
Rot. Bonds3

About 3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid

3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid (PubChem CID 103574313) has the molecular formula C3H7NO5S and a molecular weight of 169.16 g/mol. Its IUPAC name is 3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid
PubChem CID103574313
Molecular FormulaC3H7NO5S
Molecular Weight169.16 g/mol
Exact Mass169.00
IUPAC Name3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid
SMILESNC(=O)CC(O)S(=O)(=O)O
InChIInChI=1S/C3H7NO5S/c4-2(5)1-3(6)10(7,8)9/h3,6H,1H2,(H2,4,5)(H,7,8,9)
InChIKeyBYZCMTZDVJNPPS-UHFFFAOYSA-N
XLogP-1.93
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-1.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2,3-dihydroxypentanediamide
CID 131227840
sodium;2-amino-1-hydroxyethanesulfonic acid;hydride
CID 175556811
2-amino-1-hydroxy-2-oxoethanesulfonic acid
CID 57315808
sodium;1,3-dihydroxypropane-1,3-disulfonic acid;hydride
CID 173490221
1-hydroxy-3-oxononane-1-sulfonic acid
CID 11687549
(3S)-4-amino-3-hydroxybutanamide
CID 12536775
4-amino-2-hydroxy-4-oxobutanethioic S-acid
CID 141334198
CID 162308641
CID 162308641
disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride
CID 173370072
4-hydroxy-3-methylpentanamide
CID 21402958
2-(dihydroxyamino)-1-hydroxyethanesulfonic acid
CID 138503474
3-methylbutanamide
CID 87933309

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid (CID 103574313) is 3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid is NC(=O)CC(O)S(=O)(=O)O.
What is the InChIKey of 3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid?
The InChIKey is BYZCMTZDVJNPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO5S/c4-2(5)1-3(6)10(7,8)9/h3,6H,1H2,(H2,4,5)(H,7,8,9).
What are the key properties of 3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid?
3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid has a molecular weight of 169.16 g/mol, XLogP of -1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-hydroxy-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 103574313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).