methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate

C20H32N3O5S+ — CID 8692094

IUPACmethyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC
InChIInChI=1S/C20H31N3O5S/c1-5-16(3)19(20(25)28-4)21-18(24)14-22-10-12-23(13-11-22)29(26,27)17-8-6-15(2)7-9-17/h6-9,16,19H,5,10-14H2,1-4H3,(H,21,24)/p+1/t16-,19-/m0/s1
InChIKeyPTPJIMAKHPEGIU-LPHOPBHVSA-O
MW426.56 g/mol
LogP-0.41
Rot. Bonds8

About methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate

methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate (PubChem CID 8692094) has the molecular formula C20H32N3O5S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate
PubChem CID8692094
Molecular FormulaC20H32N3O5S+
Molecular Weight426.56 g/mol
Exact Mass426.21
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC
InChIInChI=1S/C20H31N3O5S/c1-5-16(3)19(20(25)28-4)21-18(24)14-22-10-12-23(13-11-22)29(26,27)17-8-6-15(2)7-9-17/h6-9,16,19H,5,10-14H2,1-4H3,(H,21,24)/p+1/t16-,19-/m0/s1
InChIKeyPTPJIMAKHPEGIU-LPHOPBHVSA-O
XLogP-0.41
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate with MolForge

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692184
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8743501
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-[(1R)-1-(furan-2-yl)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692168
N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9289013
methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597256
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
methyl (2R,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8917633
methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8917626

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate (CID 8692094) is methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate?
The InChIKey is PTPJIMAKHPEGIU-LPHOPBHVSA-O. The full InChI is InChI=1S/C20H31N3O5S/c1-5-16(3)19(20(25)28-4)21-18(24)14-22-10-12-23(13-11-22)29(26,27)17-8-6-15(2)7-9-17/h6-9,16,19H,5,10-14H2,1-4H3,(H,21,24)/p+1/t16-,19-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate has a molecular weight of 426.56 g/mol, XLogP of -0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate is sourced from PubChem (CID 8692094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).