methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate

C17H27N3O5S2 — CID 8687063

IUPACmethyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)OC
InChIInChI=1S/C17H27N3O5S2/c1-4-13(2)16(17(22)25-3)18-14(21)12-19-7-9-20(10-8-19)27(23,24)15-6-5-11-26-15/h5-6,11,13,16H,4,7-10,12H2,1-3H3,(H,18,21)/t13-,16+/m0/s1
InChIKeySODNQCIYTAEUKH-XJKSGUPXSA-N
MW417.55 g/mol
LogP0.76
Rot. Bonds8

About methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate

methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate (PubChem CID 8687063) has the molecular formula C17H27N3O5S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate
PubChem CID8687063
Molecular FormulaC17H27N3O5S2
Molecular Weight417.55 g/mol
Exact Mass417.14
IUPAC Namemethyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)OC
InChIInChI=1S/C17H27N3O5S2/c1-4-13(2)16(17(22)25-3)18-14(21)12-19-7-9-20(10-8-19)27(23,24)15-6-5-11-26-15/h5-6,11,13,16H,4,7-10,12H2,1-3H3,(H,18,21)/t13-,16+/m0/s1
InChIKeySODNQCIYTAEUKH-XJKSGUPXSA-N
XLogP0.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate with MolForge

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Related Compounds

N-[(1S)-1-(4-methylphenyl)propyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 8745531
N-[1-(3-chlorophenyl)ethyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 42913648
methyl (2S,3S)-2-[[2-(4-benzoylpiperazin-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597260
N-(2-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 8745789
N-(tert-butylcarbamoyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2655830
N,N-dimethyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 9111668
N-(3,5-difluorophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680339
methyl (2S,3R)-3-methyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]pentanoate
CID 8617314
N-[4-(difluoromethoxy)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 4818683
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 24680238
N-[(2-chlorophenyl)methyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2655772
(2R,3S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanamide
CID 95567579

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate?
The IUPAC name of methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate (CID 8687063) is methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate?
The canonical SMILES for methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate is CC[C@H](C)[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate?
The InChIKey is SODNQCIYTAEUKH-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H27N3O5S2/c1-4-13(2)16(17(22)25-3)18-14(21)12-19-7-9-20(10-8-19)27(23,24)15-6-5-11-26-15/h5-6,11,13,16H,4,7-10,12H2,1-3H3,(H,18,21)/t13-,16+/m0/s1.
What are the key properties of methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate?
methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate has a molecular weight of 417.55 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-methyl-2-[[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetyl]amino]pentanoate is sourced from PubChem (CID 8687063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).