(2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride

C8H18ClN3O4S — CID 67056904

IUPAC(2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride
SMILESCS(=O)(=O)N1CCN([C@@H](CN)C(=O)O)CC1.Cl
InChIInChI=1S/C8H17N3O4S.ClH/c1-16(14,15)11-4-2-10(3-5-11)7(6-9)8(12)13;/h7H,2-6,9H2,1H3,(H,12,13);1H/t7-;/m0./s1
InChIKeyZSCASGSMIQLDRI-FJXQXJEOSA-N
MW287.77 g/mol
LogP-1.60
Rot. Bonds4

About (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride

(2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride (PubChem CID 67056904) has the molecular formula C8H18ClN3O4S and a molecular weight of 287.77 g/mol. Its IUPAC name is (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride
PubChem CID67056904
Molecular FormulaC8H18ClN3O4S
Molecular Weight287.77 g/mol
Exact Mass287.07
IUPAC Name(2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride
SMILESCS(=O)(=O)N1CCN([C@@H](CN)C(=O)O)CC1.Cl
InChIInChI=1S/C8H17N3O4S.ClH/c1-16(14,15)11-4-2-10(3-5-11)7(6-9)8(12)13;/h7H,2-6,9H2,1H3,(H,12,13);1H/t7-;/m0./s1
InChIKeyZSCASGSMIQLDRI-FJXQXJEOSA-N
XLogP-1.60
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Mesylpiperazine-2-carboxylic acid
CID 18387698
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
(2S)-2-(1,1-dioxo-2-propyl-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58737779
(2R)-2-(1,1-dioxo-2-propan-2-yl-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58737814
(2S)-2-(1,1-dioxo-2-propan-2-yl-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58737934
(2R)-2-(1,1-dioxo-2-propyl-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58737939
4-Methyl-1-methylsulfonylpiperazine-2-carboxylic acid
CID 59703731
2-(4-Methylsulfonylpiperazin-1-yl)propanoic acid
CID 60693243
3-Amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 64694816
1-Methylsulfonylpiperazine-2-carboxylic acid
CID 65631208

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride (CID 67056904) is (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride is CS(=O)(=O)N1CCN([C@@H](CN)C(=O)O)CC1.Cl.
What is the InChIKey of (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride?
The InChIKey is ZSCASGSMIQLDRI-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H17N3O4S.ClH/c1-16(14,15)11-4-2-10(3-5-11)7(6-9)8(12)13;/h7H,2-6,9H2,1H3,(H,12,13);1H/t7-;/m0./s1.
What are the key properties of (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride?
(2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride has a molecular weight of 287.77 g/mol, XLogP of -1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 67056904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).