4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid

C8H15NO8S — CID 146600490

IUPAC4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)NCC(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H15NO8S/c10-6(1-2-7(11)12)9-4-5(3-8(13)14)18(15,16)17/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyUHJJFEFWFKWPGA-UHFFFAOYSA-N
MW285.27 g/mol
LogP-1.51
Rot. Bonds9

About 4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid

4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid (PubChem CID 146600490) has the molecular formula C8H15NO8S and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid
PubChem CID146600490
Molecular FormulaC8H15NO8S
Molecular Weight285.27 g/mol
Exact Mass285.05
IUPAC Name4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)NCC(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H15NO8S/c10-6(1-2-7(11)12)9-4-5(3-8(13)14)18(15,16)17/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyUHJJFEFWFKWPGA-UHFFFAOYSA-N
XLogP-1.51
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid (CID 146600490) is 4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid is O=C(O)CCC(O)NCC(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid?
The InChIKey is UHJJFEFWFKWPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO8S/c10-6(1-2-7(11)12)9-4-5(3-8(13)14)18(15,16)17/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H,15,16,17).
What are the key properties of 4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid?
4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid has a molecular weight of 285.27 g/mol, XLogP of -1.51, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 146600490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).