2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid

C7H17N3O4S — CID 10988364

IUPAC2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid
SMILESNCCC[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C7H17N3O4S/c8-3-1-2-6(9)7(11)10-4-5-15(12,13)14/h6H,1-5,8-9H2,(H,10,11)(H,12,13,14)/t6-/m0/s1
InChIKeyJALOHEZOHSEEMS-LURJTMIESA-N
MW239.30 g/mol
LogP-1.94
Rot. Bonds7

About 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid

2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid (PubChem CID 10988364) has the molecular formula C7H17N3O4S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid
PubChem CID10988364
Molecular FormulaC7H17N3O4S
Molecular Weight239.30 g/mol
Exact Mass239.09
IUPAC Name2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid
SMILESNCCC[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C7H17N3O4S/c8-3-1-2-6(9)7(11)10-4-5-15(12,13)14/h6H,1-5,8-9H2,(H,10,11)(H,12,13,14)/t6-/m0/s1
InChIKeyJALOHEZOHSEEMS-LURJTMIESA-N
XLogP-1.94
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Alz-801
CID 25008296
2-(2-Aminopropanoylamino)ethanesulfonic acid
CID 9899097
N-Ornithyl-L-taurine
CID 14257919
Valyltaurine
CID 14332601
Alanyl-taurine
CID 15929422
Cysteinyl taurine
CID 53906925
Leucyltaurine
CID 54245797
Isoleucyltaurine
CID 54443792
Sulfoethyl aspartamide
CID 87170406
l-Ornithyltaurine monohydrochloride
CID 88617013
2-(Pentanoylamino)ethanesulfonic acid
CID 88941018
2-((2-Amino-4-(methylthio)butanoyl)amino)ethanesulfonic acid
CID 355554

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid (CID 10988364) is 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid is NCCC[C@H](N)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid?
The InChIKey is JALOHEZOHSEEMS-LURJTMIESA-N. The full InChI is InChI=1S/C7H17N3O4S/c8-3-1-2-6(9)7(11)10-4-5-15(12,13)14/h6H,1-5,8-9H2,(H,10,11)(H,12,13,14)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid?
2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid has a molecular weight of 239.30 g/mol, XLogP of -1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 10988364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).