3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid

C10H19N3O6S — CID 62993106

IUPAC3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
SMILESCC(O)C(NC(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C10H19N3O6S/c1-7(14)8(9(15)16)11-10(17)12-3-5-13(6-4-12)20(2,18)19/h7-8,14H,3-6H2,1-2H3,(H,11,17)(H,15,16)
InChIKeyKNARZLOXMATNQK-UHFFFAOYSA-N
MW309.34 g/mol
LogP-1.89
Rot. Bonds4

About 3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid

3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid (PubChem CID 62993106) has the molecular formula C10H19N3O6S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
PubChem CID62993106
Molecular FormulaC10H19N3O6S
Molecular Weight309.34 g/mol
Exact Mass309.10
IUPAC Name3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid
SMILESCC(O)C(NC(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C10H19N3O6S/c1-7(14)8(9(15)16)11-10(17)12-3-5-13(6-4-12)20(2,18)19/h7-8,14H,3-6H2,1-2H3,(H,11,17)(H,15,16)
InChIKeyKNARZLOXMATNQK-UHFFFAOYSA-N
XLogP-1.89
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid (CID 62993106) is 3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid is CC(O)C(NC(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
The InChIKey is KNARZLOXMATNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O6S/c1-7(14)8(9(15)16)11-10(17)12-3-5-13(6-4-12)20(2,18)19/h7-8,14H,3-6H2,1-2H3,(H,11,17)(H,15,16).
What are the key properties of 3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid?
3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid has a molecular weight of 309.34 g/mol, XLogP of -1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methylsulfonylpiperazine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 62993106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).