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

C7H18ClN3O4S — CID 88617013

IUPAC2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride
SMILESCl.NCCC[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C7H17N3O4S.ClH/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);1H/t6-;/m0./s1
InChIKeyTVEWZWDBOHTDKQ-RGMNGODLSA-N
MW275.76 g/mol
LogP-1.52
Rot. Bonds7

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

2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride (PubChem CID 88617013) has the molecular formula C7H18ClN3O4S and a molecular weight of 275.76 g/mol. Its IUPAC name is 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride
PubChem CID88617013
Molecular FormulaC7H18ClN3O4S
Molecular Weight275.76 g/mol
Exact Mass275.07
IUPAC Name2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride
SMILESCl.NCCC[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C7H17N3O4S.ClH/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);1H/t6-;/m0./s1
InChIKeyTVEWZWDBOHTDKQ-RGMNGODLSA-N
XLogP-1.52
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 5-1.52
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

2-(2-Aminopropanoylamino)ethanesulfonic acid
CID 9899097
N-Ornithyl-L-taurine
CID 14257919
2-[[(2S)-2,5-Diamino-1-oxopentyl]amino]ethanesulfonic acid
CID 10988364
Valyltaurine
CID 14332601
Alanyl-taurine
CID 15929422
Leucyltaurine
CID 54245797
Isoleucyltaurine
CID 54443792
N-l-lysinyl taurine hydrochloride
CID 129662493
(4R)-4-amino-5-oxo-5-(2,2,2-trifluoroethylamino)pentane-1-sulfinic acid
CID 174935061
2-(Pyrrolidine-2-carbonylamino)ethanesulfonic acid
CID 355555
3-[(2-Oxoazepan-3-yl)amino]propane-1-sulfonic acid
CID 11219497
2-(2-Aminobutanoylamino)ethanesulfonic acid
CID 13932399

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride?
The IUPAC name of 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride (CID 88617013) is 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride.
What is the SMILES notation for 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride?
The canonical SMILES for 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride is Cl.NCCC[C@H](N)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride?
The InChIKey is TVEWZWDBOHTDKQ-RGMNGODLSA-N. The full InChI is InChI=1S/C7H17N3O4S.ClH/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);1H/t6-;/m0./s1.
What are the key properties of 2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride?
2-[[(2S)-2,5-diaminopentanoyl]amino]ethanesulfonic acid;hydrochloride has a molecular weight of 275.76 g/mol, XLogP of -1.52, 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;hydrochloride is sourced from PubChem (CID 88617013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).