2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid

C8H18N2O4S — CID 54443792

IUPAC2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-3-6(2)7(9)8(11)10-4-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t6-,7-/m0/s1
InChIKeyWQAIVLVCLNQTJB-BQBZGAKWSA-N
MW238.31 g/mol
LogP-0.64
Rot. Bonds6

About 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid

2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid (PubChem CID 54443792) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid
PubChem CID54443792
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-3-6(2)7(9)8(11)10-4-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t6-,7-/m0/s1
InChIKeyWQAIVLVCLNQTJB-BQBZGAKWSA-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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic 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 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid (CID 54443792) is 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid is CC[C@H](C)[C@H](N)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid?
The InChIKey is WQAIVLVCLNQTJB-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-3-6(2)7(9)8(11)10-4-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t6-,7-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid?
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic 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 2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 54443792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).