3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid

C8H20N2O3S — CID 58724664

IUPAC3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid
SMILESCC(C)[C@H](N)CNCCCS(=O)(=O)O
InChIInChI=1S/C8H20N2O3S/c1-7(2)8(9)6-10-4-3-5-14(11,12)13/h7-8,10H,3-6,9H2,1-2H3,(H,11,12,13)/t8-/m1/s1
InChIKeyANKQCVCMVXXKIQ-MRVPVSSYSA-N
MW224.33 g/mol
LogP-0.16
Rot. Bonds7

About 3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid

3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid (PubChem CID 58724664) has the molecular formula C8H20N2O3S and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid
PubChem CID58724664
Molecular FormulaC8H20N2O3S
Molecular Weight224.33 g/mol
Exact Mass224.12
IUPAC Name3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid
SMILESCC(C)[C@H](N)CNCCCS(=O)(=O)O
InChIInChI=1S/C8H20N2O3S/c1-7(2)8(9)6-10-4-3-5-14(11,12)13/h7-8,10H,3-6,9H2,1-2H3,(H,11,12,13)/t8-/m1/s1
InChIKeyANKQCVCMVXXKIQ-MRVPVSSYSA-N
XLogP-0.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 5-0.16
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-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid (CID 58724664) is 3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid is CC(C)[C@H](N)CNCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid?
The InChIKey is ANKQCVCMVXXKIQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H20N2O3S/c1-7(2)8(9)6-10-4-3-5-14(11,12)13/h7-8,10H,3-6,9H2,1-2H3,(H,11,12,13)/t8-/m1/s1.
What are the key properties of 3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid?
3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid has a molecular weight of 224.33 g/mol, XLogP of -0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-methylbutyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 58724664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).