3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid

C8H19NO4S — CID 11264603

IUPAC3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid
SMILESCCCC(CO)NCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-2-4-8(7-10)9-5-3-6-14(11,12)13/h8-10H,2-7H2,1H3,(H,11,12,13)
InChIKeyGZVSJPDZVFJHAK-UHFFFAOYSA-N
MW225.31 g/mol
LogP0.01
Rot. Bonds8

About 3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid

3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid (PubChem CID 11264603) has the molecular formula C8H19NO4S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid
PubChem CID11264603
Molecular FormulaC8H19NO4S
Molecular Weight225.31 g/mol
Exact Mass225.10
IUPAC Name3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid
SMILESCCCC(CO)NCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-2-4-8(7-10)9-5-3-6-14(11,12)13/h8-10H,2-7H2,1H3,(H,11,12,13)
InChIKeyGZVSJPDZVFJHAK-UHFFFAOYSA-N
XLogP0.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid (CID 11264603) is 3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid is CCCC(CO)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid?
The InChIKey is GZVSJPDZVFJHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO4S/c1-2-4-8(7-10)9-5-3-6-14(11,12)13/h8-10H,2-7H2,1H3,(H,11,12,13).
What are the key properties of 3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid?
3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid has a molecular weight of 225.31 g/mol, XLogP of 0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypentan-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11264603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).