(2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride

C5H13ClN2O2S — CID 23568366

IUPAC(2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride
SMILESCl.NCCN[C@@H](CS)C(=O)O
InChIInChI=1S/C5H12N2O2S.ClH/c6-1-2-7-4(3-10)5(8)9;/h4,7,10H,1-3,6H2,(H,8,9);1H/t4-;/m0./s1
InChIKeyPGHAYIZOVBQTIH-WCCKRBBISA-N
MW200.69 g/mol
LogP-0.66
Rot. Bonds5

About (2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride

(2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride (PubChem CID 23568366) has the molecular formula C5H13ClN2O2S and a molecular weight of 200.69 g/mol. Its IUPAC name is (2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride
PubChem CID23568366
Molecular FormulaC5H13ClN2O2S
Molecular Weight200.69 g/mol
Exact Mass200.04
IUPAC Name(2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride
SMILESCl.NCCN[C@@H](CS)C(=O)O
InChIInChI=1S/C5H12N2O2S.ClH/c6-1-2-7-4(3-10)5(8)9;/h4,7,10H,1-3,6H2,(H,8,9);1H/t4-;/m0./s1
InChIKeyPGHAYIZOVBQTIH-WCCKRBBISA-N
XLogP-0.66
TPSA75.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride?
The IUPAC name of (2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride (CID 23568366) is (2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride is Cl.NCCN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride?
The InChIKey is PGHAYIZOVBQTIH-WCCKRBBISA-N. The full InChI is InChI=1S/C5H12N2O2S.ClH/c6-1-2-7-4(3-10)5(8)9;/h4,7,10H,1-3,6H2,(H,8,9);1H/t4-;/m0./s1.
What are the key properties of (2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride?
(2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride has a molecular weight of 200.69 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-aminoethylamino)-3-sulfanylpropanoic acid;hydrochloride is sourced from PubChem (CID 23568366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).