methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate

C20H37N3O5S — CID 175303983

IUPACmethyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate
SMILESCOC(=O)C(C(C)C)N(C)C(=O)C1CCN(S(=O)(=O)[C@H]2CCCCCN2C)CC1
InChIInChI=1S/C20H37N3O5S/c1-15(2)18(20(25)28-5)22(4)19(24)16-10-13-23(14-11-16)29(26,27)17-9-7-6-8-12-21(17)3/h15-18H,6-14H2,1-5H3/t17-,18?/m0/s1
InChIKeyMYLBCCSAMCHFJL-ZENAZSQFSA-N
MW431.60 g/mol
LogP1.52
Rot. Bonds6

About methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate

methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate (PubChem CID 175303983) has the molecular formula C20H37N3O5S and a molecular weight of 431.60 g/mol. Its IUPAC name is methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate
PubChem CID175303983
Molecular FormulaC20H37N3O5S
Molecular Weight431.60 g/mol
Exact Mass431.25
IUPAC Namemethyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate
SMILESCOC(=O)C(C(C)C)N(C)C(=O)C1CCN(S(=O)(=O)[C@H]2CCCCCN2C)CC1
InChIInChI=1S/C20H37N3O5S/c1-15(2)18(20(25)28-5)22(4)19(24)16-10-13-23(14-11-16)29(26,27)17-9-7-6-8-12-21(17)3/h15-18H,6-14H2,1-5H3/t17-,18?/m0/s1
InChIKeyMYLBCCSAMCHFJL-ZENAZSQFSA-N
XLogP1.52
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate with MolForge

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Related Compounds

(2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid
CID 175380989
CID 21032092
CID 21032092
methyl (2S)-3-methyl-2-[methyl-[1-[(2R)-1-tritylazetidine-2-carbonyl]azetidine-3-carbonyl]amino]butanoate
CID 175303960
N-cyclopentyl-N-methyl-1-sulfamoylpiperidine-4-carboxamide
CID 47184100
methyl 2-(piperidin-1-ylsulfonylamino)propanoate
CID 60723843
methyl 3-[methyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 86860285
ethyl (2R)-2-[cyclohexanecarbonyl(methyl)amino]propanoate
CID 69164951
methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate
CID 55099753
3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 110837306
N-(1-amino-1-sulfanylidenepropan-2-yl)-N-methylcyclooctanecarboxamide
CID 65018667
N-methyl-N-(1-pyridin-2-ylethyl)-1-sulfamoylpiperidine-4-carboxamide
CID 146085172
tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
CID 156678981

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate (CID 175303983) is methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate is COC(=O)C(C(C)C)N(C)C(=O)C1CCN(S(=O)(=O)[C@H]2CCCCCN2C)CC1.
What is the InChIKey of methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate?
The InChIKey is MYLBCCSAMCHFJL-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H37N3O5S/c1-15(2)18(20(25)28-5)22(4)19(24)16-10-13-23(14-11-16)29(26,27)17-9-7-6-8-12-21(17)3/h15-18H,6-14H2,1-5H3/t17-,18?/m0/s1.
What are the key properties of methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate?
methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate has a molecular weight of 431.60 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[methyl-[1-[(2S)-1-methylazepan-2-yl]sulfonylpiperidine-4-carbonyl]amino]butanoate is sourced from PubChem (CID 175303983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).