2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid

C8H18N2O4S — CID 54245797

IUPAC2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid
SMILESCC(C)C[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-6(2)5-7(9)8(11)10-3-4-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyQTEJXTPROUJTKA-ZETCQYMHSA-N
MW238.31 g/mol
LogP-0.64
Rot. Bonds6

About 2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid

2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid (PubChem CID 54245797) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid
PubChem CID54245797
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid
SMILESCC(C)C[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-6(2)5-7(9)8(11)10-3-4-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t7-/m0/s1
InChIKeyQTEJXTPROUJTKA-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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Alz-801
CID 25008296
(3R,4R)-3-amino-5-[[(2S,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentane-1-sulfonic acid
CID 44365646
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride
CID 71453852
(3R,4S)-3-amino-5-[[(2S,3R)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-sulfanylpentane-1-sulfonic acid
CID 44365643
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride
CID 71453855
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride
CID 71455586
N-Ornithyl-L-taurine
CID 14257919
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentane-1-sulfonyl fluoride
CID 71453856
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride
CID 71457378
(1R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butane-1-sulfonyl fluoride
CID 86575975
2-(2-Propylpentanoylamino)ethanesulfonic acid
CID 10422280
2-[[(2S)-2,5-Diamino-1-oxopentyl]amino]ethanesulfonic acid
CID 10988364

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid (CID 54245797) is 2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid is CC(C)C[C@H](N)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid?
The InChIKey is QTEJXTPROUJTKA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-6(2)5-7(9)8(11)10-3-4-15(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 2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid?
2-[[(2S)-2-amino-4-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)-2-amino-4-methylpentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 54245797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).