3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid

C10H21N3O4S — CID 66870859

IUPAC3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid
SMILESCC(C)S(=O)(=O)N1CCN(C(CN)C(=O)O)CC1
InChIInChI=1S/C10H21N3O4S/c1-8(2)18(16,17)13-5-3-12(4-6-13)9(7-11)10(14)15/h8-9H,3-7,11H2,1-2H3,(H,14,15)
InChIKeyBRBACOWPXLWFPX-UHFFFAOYSA-N
MW279.36 g/mol
LogP-1.25
Rot. Bonds5

About 3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid

3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 66870859) has the molecular formula C10H21N3O4S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID66870859
Molecular FormulaC10H21N3O4S
Molecular Weight279.36 g/mol
Exact Mass279.13
IUPAC Name3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid
SMILESCC(C)S(=O)(=O)N1CCN(C(CN)C(=O)O)CC1
InChIInChI=1S/C10H21N3O4S/c1-8(2)18(16,17)13-5-3-12(4-6-13)9(7-11)10(14)15/h8-9H,3-7,11H2,1-2H3,(H,14,15)
InChIKeyBRBACOWPXLWFPX-UHFFFAOYSA-N
XLogP-1.25
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Mesylpiperazine-2-carboxylic acid
CID 18387698
2-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]propanoic acid
CID 83047135
1-(4,4,4-Trifluorobutylsulfonyl)piperazine-2-carboxylic acid
CID 83058102
3((+/-)-2-Carboxypiperazin-4-yl)-propane-1-sulphonic acid
CID 13491853
(2S)-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 28705266
(2R)-4-methylsulfonylpiperazine-2-carboxylic acid
CID 53905009
2-[(6R)-6-methyl-1,1-dioxo-2-propan-2-yl-1,2,5-thiadiazinan-5-yl]acetic acid
CID 60101423
2-[(6S)-6-methyl-1,1-dioxo-2-propan-2-yl-1,2,5-thiadiazinan-5-yl]acetic acid
CID 60101433
2-(4-Methylsulfonylpiperazin-1-yl)propanoic acid
CID 60693243
2-(4-Propan-2-ylsulfonylpiperazin-1-yl)propanoic acid
CID 62311265
2-(4-Propylsulfonylpiperazin-1-yl)propanoic acid
CID 62311278
3-[2-[Methyl(propan-2-yl)amino]ethylsulfamoyl]propanoic acid
CID 62642533

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid (CID 66870859) is 3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid is CC(C)S(=O)(=O)N1CCN(C(CN)C(=O)O)CC1.
What is the InChIKey of 3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is BRBACOWPXLWFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O4S/c1-8(2)18(16,17)13-5-3-12(4-6-13)9(7-11)10(14)15/h8-9H,3-7,11H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid?
3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 279.36 g/mol, XLogP of -1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 66870859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).