(2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

C11H25N3O6S2 — CID 89307159

IUPAC(2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESN[C@@H](CS)C(=O)O.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.C3H7NO2S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;4-2(1-7)3(5)6/h11H,1-8H2,(H,12,13,14);2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1
InChIKeyQTIOIKJSCTWAEA-WNQIDUERSA-N
MW359.47 g/mol
LogP-2.19
Rot. Bonds7

About (2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

(2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (PubChem CID 89307159) has the molecular formula C11H25N3O6S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
PubChem CID89307159
Molecular FormulaC11H25N3O6S2
Molecular Weight359.47 g/mol
Exact Mass359.12
IUPAC Name(2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
SMILESN[C@@H](CS)C(=O)O.O=S(=O)(O)CCN1CCN(CCO)CC1
InChIInChI=1S/C8H18N2O4S.C3H7NO2S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;4-2(1-7)3(5)6/h11H,1-8H2,(H,12,13,14);2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1
InChIKeyQTIOIKJSCTWAEA-WNQIDUERSA-N
XLogP-2.19
TPSA144.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 5-2.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid (CID 89307159) is (2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid.
What is the SMILES notation for (2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The canonical SMILES for (2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is N[C@@H](CS)C(=O)O.O=S(=O)(O)CCN1CCN(CCO)CC1.
What is the InChIKey of (2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
The InChIKey is QTIOIKJSCTWAEA-WNQIDUERSA-N. The full InChI is InChI=1S/C8H18N2O4S.C3H7NO2S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;4-2(1-7)3(5)6/h11H,1-8H2,(H,12,13,14);2,7H,1,4H2,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid?
(2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid has a molecular weight of 359.47 g/mol, XLogP of -2.19, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-sulfanylpropanoic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 89307159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).