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

C8H17N3O4S — CID 66870715

IUPAC(2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCS(=O)(=O)N1CCN([C@@H](CN)C(=O)O)CC1
InChIInChI=1S/C8H17N3O4S/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)/t7-/m0/s1
InChIKeySQTWBYBGTMAOIV-ZETCQYMHSA-N
MW251.31 g/mol
LogP-2.02
Rot. Bonds4

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

(2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 66870715) has the molecular formula C8H17N3O4S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID66870715
Molecular FormulaC8H17N3O4S
Molecular Weight251.31 g/mol
Exact Mass251.09
IUPAC Name(2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCS(=O)(=O)N1CCN([C@@H](CN)C(=O)O)CC1
InChIInChI=1S/C8H17N3O4S/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)/t7-/m0/s1
InChIKeySQTWBYBGTMAOIV-ZETCQYMHSA-N
XLogP-2.02
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-2.02
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
2-(1,1-Dioxo-2-propan-2-yl-1,2,5-thiadiazinan-5-yl)-2-methylpropanoic acid
CID 58737702
(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58737727
(2S)-2-(1,1-dioxo-2-propyl-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58737779
2-(1,1-Dioxo-2-propan-2-yl-1,2,5-thiadiazinan-5-yl)acetic acid
CID 58737794
(2R)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoic acid
CID 58737801
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (CID 66870715) is (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid is CS(=O)(=O)N1CCN([C@@H](CN)C(=O)O)CC1.
What is the InChIKey of (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is SQTWBYBGTMAOIV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17N3O4S/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)/t7-/m0/s1.
What are the key properties of (2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
(2S)-3-amino-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 251.31 g/mol, XLogP of -2.02, 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 is sourced from PubChem (CID 66870715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).