(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid

C14H20N2O5S2 — CID 40636083

IUPAC(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H20N2O5S2/c1-11(10-13(18)19)9-12(17)15-4-6-16(7-5-15)23(20,21)14-3-2-8-22-14/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyDGFOKAWOKPYRQY-LLVKDONJSA-N
MW360.46 g/mol
LogP1.08
Rot. Bonds6

About (3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid

(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid (PubChem CID 40636083) has the molecular formula C14H20N2O5S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
PubChem CID40636083
Molecular FormulaC14H20N2O5S2
Molecular Weight360.46 g/mol
Exact Mass360.08
IUPAC Name(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H20N2O5S2/c1-11(10-13(18)19)9-12(17)15-4-6-16(7-5-15)23(20,21)14-3-2-8-22-14/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19)/t11-/m1/s1
InChIKeyDGFOKAWOKPYRQY-LLVKDONJSA-N
XLogP1.08
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-3-oxo-1-phenyl-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propyl]acetamide
CID 8924431
(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 27521360
3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
CID 6469150
1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19502329
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19485695
(E)-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-3-phenylprop-2-enamide
CID 9496389
1-[1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxylic acid
CID 19506326
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19527538
3-(4-methoxyphenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 2713016
N-[3-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 55486795
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531514

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid?
The IUPAC name of (3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid (CID 40636083) is (3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid.
What is the SMILES notation for (3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid?
The canonical SMILES for (3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid is C[C@@H](CC(=O)O)CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid?
The InChIKey is DGFOKAWOKPYRQY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O5S2/c1-11(10-13(18)19)9-12(17)15-4-6-16(7-5-15)23(20,21)14-3-2-8-22-14/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19)/t11-/m1/s1.
What are the key properties of (3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid?
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid has a molecular weight of 360.46 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 40636083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).