1-amino-4-hydroxy-4-oxobutane-1-sulfinate

C4H8NO4S- — CID 174436770

IUPAC1-amino-4-hydroxy-4-oxobutane-1-sulfinate
SMILESNC(CCC(=O)O)S(=O)[O-]
InChIInChI=1S/C4H9NO4S/c5-3(10(8)9)1-2-4(6)7/h3H,1-2,5H2,(H,6,7)(H,8,9)/p-1
InChIKeyAHPKCXSHQCQULP-UHFFFAOYSA-M
MW166.18 g/mol
LogP-0.98
Rot. Bonds4

About 1-amino-4-hydroxy-4-oxobutane-1-sulfinate

1-amino-4-hydroxy-4-oxobutane-1-sulfinate (PubChem CID 174436770) has the molecular formula C4H8NO4S- and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-amino-4-hydroxy-4-oxobutane-1-sulfinate.

Molecular Properties

Compound Name1-amino-4-hydroxy-4-oxobutane-1-sulfinate
PubChem CID174436770
Molecular FormulaC4H8NO4S-
Molecular Weight166.18 g/mol
Exact Mass166.02
IUPAC Name1-amino-4-hydroxy-4-oxobutane-1-sulfinate
SMILESNC(CCC(=O)O)S(=O)[O-]
InChIInChI=1S/C4H9NO4S/c5-3(10(8)9)1-2-4(6)7/h3H,1-2,5H2,(H,6,7)(H,8,9)/p-1
InChIKeyAHPKCXSHQCQULP-UHFFFAOYSA-M
XLogP-0.98
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-amino-4-hydroxy-4-oxobutane-1-sulfinate 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

Butyric acid, 4-amino-2-mercapto-
CID 13827
(3R)-4-amino-3-sulfanylbutanoic acid
CID 10986284
4-[(Methylsulfonyl)amino]butanoic acid
CID 7446982
4-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 120605755
4-(Ethenylsulfonylamino)butanoic acid
CID 155931132
4-(3-Fluoropropylsulfonylamino)butanoic acid
CID 120081507
4-(4-Fluorobutylsulfonylamino)butanoic acid
CID 121617567
4-Amino-3-sulfanylbutanoic acid
CID 11789259
4-(Butane-1-sulfonamido)butanoic acid
CID 16768947
4-Amino-2-sulfobutanoic acid
CID 20561413
4-Amino-3-sulfobutanoic acid
CID 20561417
4-Amino-4-sulfanylbutanoic acid
CID 57170886

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-4-oxobutane-1-sulfinate?
The IUPAC name of 1-amino-4-hydroxy-4-oxobutane-1-sulfinate (CID 174436770) is 1-amino-4-hydroxy-4-oxobutane-1-sulfinate.
What is the SMILES notation for 1-amino-4-hydroxy-4-oxobutane-1-sulfinate?
The canonical SMILES for 1-amino-4-hydroxy-4-oxobutane-1-sulfinate is NC(CCC(=O)O)S(=O)[O-].
What is the InChIKey of 1-amino-4-hydroxy-4-oxobutane-1-sulfinate?
The InChIKey is AHPKCXSHQCQULP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO4S/c5-3(10(8)9)1-2-4(6)7/h3H,1-2,5H2,(H,6,7)(H,8,9)/p-1.
What are the key properties of 1-amino-4-hydroxy-4-oxobutane-1-sulfinate?
1-amino-4-hydroxy-4-oxobutane-1-sulfinate has a molecular weight of 166.18 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxy-4-oxobutane-1-sulfinate is sourced from PubChem (CID 174436770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).