2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid

C16H24N2O4S — CID 154771264

IUPAC2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid
SMILESC[C@@H]1CN(C(CCc2ccccc2)C(=O)O)CCN1S(C)(=O)=O
InChIInChI=1S/C16H24N2O4S/c1-13-12-17(10-11-18(13)23(2,21)22)15(16(19)20)9-8-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,20)/t13-,15?/m1/s1
InChIKeyRVYGYPIOPQGQEK-AFYYWNPRSA-N
MW340.44 g/mol
LogP1.04
Rot. Bonds6

About 2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid

2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid (PubChem CID 154771264) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid
PubChem CID154771264
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid
SMILESC[C@@H]1CN(C(CCc2ccccc2)C(=O)O)CCN1S(C)(=O)=O
InChIInChI=1S/C16H24N2O4S/c1-13-12-17(10-11-18(13)23(2,21)22)15(16(19)20)9-8-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,20)/t13-,15?/m1/s1
InChIKeyRVYGYPIOPQGQEK-AFYYWNPRSA-N
XLogP1.04
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
CID 114920814
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901582
4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid
CID 154872176
3-[2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-2-oxoethyl]benzoic acid
CID 120552722
1-methylsulfonyl-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 51240572
(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 84596796
2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid
CID 146134814
(2S)-1-[(2R)-2-methyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-1-yl]propan-2-ol
CID 124740064
4-[(3-iodophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
CID 169409840
(2S)-4-[(3-bromophenyl)methyl]-2-methyl-1-methylsulfonylpiperazine
CID 169409860

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid?
The IUPAC name of 2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid (CID 154771264) is 2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid?
The canonical SMILES for 2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid is C[C@@H]1CN(C(CCc2ccccc2)C(=O)O)CCN1S(C)(=O)=O.
What is the InChIKey of 2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid?
The InChIKey is RVYGYPIOPQGQEK-AFYYWNPRSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-13-12-17(10-11-18(13)23(2,21)22)15(16(19)20)9-8-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,20)/t13-,15?/m1/s1.
What are the key properties of 2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid?
2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid has a molecular weight of 340.44 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid is sourced from PubChem (CID 154771264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).