(2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid

C10H20N4O6S — CID 2051357

IUPAC(2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
SMILESNNC(=O)CC(=O)N1CCN(C[C@H](O)CS(=O)(=O)O)CC1
InChIInChI=1S/C10H20N4O6S/c11-12-9(16)5-10(17)14-3-1-13(2-4-14)6-8(15)7-21(18,19)20/h8,15H,1-7,11H2,(H,12,16)(H,18,19,20)/t8-/m0/s1
InChIKeyYEUCOFMLTGLJER-QMMMGPOBSA-N
MW324.36 g/mol
LogP-3.24
Rot. Bonds6

About (2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid

(2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid (PubChem CID 2051357) has the molecular formula C10H20N4O6S and a molecular weight of 324.36 g/mol. Its IUPAC name is (2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
PubChem CID2051357
Molecular FormulaC10H20N4O6S
Molecular Weight324.36 g/mol
Exact Mass324.11
IUPAC Name(2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
SMILESNNC(=O)CC(=O)N1CCN(C[C@H](O)CS(=O)(=O)O)CC1
InChIInChI=1S/C10H20N4O6S/c11-12-9(16)5-10(17)14-3-1-13(2-4-14)6-8(15)7-21(18,19)20/h8,15H,1-7,11H2,(H,12,16)(H,18,19,20)/t8-/m0/s1
InChIKeyYEUCOFMLTGLJER-QMMMGPOBSA-N
XLogP-3.24
TPSA153.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-3.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of (2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid (CID 2051357) is (2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid is NNC(=O)CC(=O)N1CCN(C[C@H](O)CS(=O)(=O)O)CC1.
What is the InChIKey of (2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid?
The InChIKey is YEUCOFMLTGLJER-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N4O6S/c11-12-9(16)5-10(17)14-3-1-13(2-4-14)6-8(15)7-21(18,19)20/h8,15H,1-7,11H2,(H,12,16)(H,18,19,20)/t8-/m0/s1.
What are the key properties of (2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid?
(2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid has a molecular weight of 324.36 g/mol, XLogP of -3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 2051357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).