methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate

C20H30N2O5S — CID 55942554

IUPACmethyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2C)ccc1C)C(C)C
InChIInChI=1S/C20H30N2O5S/c1-13(2)18(20(24)27-5)21-19(23)17-12-16(10-9-14(17)3)28(25,26)22-11-7-6-8-15(22)4/h9-10,12-13,15,18H,6-8,11H2,1-5H3,(H,21,23)/t15?,18-/m0/s1
InChIKeyNABLYPVISATIPQ-PKHIMPSTSA-N
MW410.54 g/mol
LogP2.49
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate (PubChem CID 55942554) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
PubChem CID55942554
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Namemethyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2C)ccc1C)C(C)C
InChIInChI=1S/C20H30N2O5S/c1-13(2)18(20(24)27-5)21-19(23)17-12-16(10-9-14(17)3)28(25,26)22-11-7-6-8-15(22)4/h9-10,12-13,15,18H,6-8,11H2,1-5H3,(H,21,23)/t15?,18-/m0/s1
InChIKeyNABLYPVISATIPQ-PKHIMPSTSA-N
XLogP2.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274
(3R)-3-[[2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]butanoic acid
CID 97314683
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55388786
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 35518524
methyl 2-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55609673
N-(2-amino-1-cyclopropylethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119616294
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320484
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624528
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55389570
methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55344069

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate (CID 55942554) is methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2C)ccc1C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate?
The InChIKey is NABLYPVISATIPQ-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-13(2)18(20(24)27-5)21-19(23)17-12-16(10-9-14(17)3)28(25,26)22-11-7-6-8-15(22)4/h9-10,12-13,15,18H,6-8,11H2,1-5H3,(H,21,23)/t15?,18-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate has a molecular weight of 410.54 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate is sourced from PubChem (CID 55942554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).