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

C8H18N2O4S — CID 25008296

IUPAC3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid
SMILESCC(C)[C@H](N)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-6(2)7(9)8(11)10-4-3-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyNRZRFNYKMSAZBI-ZETCQYMHSA-N
MW238.31 g/mol
LogP-0.64
Rot. Bonds6

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

3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid (PubChem CID 25008296) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid
PubChem CID25008296
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid
SMILESCC(C)[C@H](N)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-6(2)7(9)8(11)10-4-3-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyNRZRFNYKMSAZBI-ZETCQYMHSA-N
XLogP-0.64
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-0.64
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-methylbutanoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid (CID 25008296) is 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid is CC(C)[C@H](N)C(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid?
The InChIKey is NRZRFNYKMSAZBI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-6(2)7(9)8(11)10-4-3-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t7-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid?
3-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid has a molecular weight of 238.31 g/mol, XLogP of -0.64, 6 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-methylbutanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 25008296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).