[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

C17H23N3O6S — CID 7617609

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1
InChIInChI=1S/C17H23N3O6S/c1-11-6-8-13(9-7-11)27(24,25)20-10-4-3-5-14(20)16(22)26-12(2)15(21)19-17(18)23/h6-9,12,14H,3-5,10H2,1-2H3,(H3,18,19,21,23)/t12-,14+/m0/s1
InChIKeySEHOVYGPIKRBBU-GXTWGEPZSA-N
MW397.45 g/mol
LogP0.66
Rot. Bonds5

About [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 7617609) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID7617609
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1
InChIInChI=1S/C17H23N3O6S/c1-11-6-8-13(9-7-11)27(24,25)20-10-4-3-5-14(20)16(22)26-12(2)15(21)19-17(18)23/h6-9,12,14H,3-5,10H2,1-2H3,(H3,18,19,21,23)/t12-,14+/m0/s1
InChIKeySEHOVYGPIKRBBU-GXTWGEPZSA-N
XLogP0.66
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11925468
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907606
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8982343
[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907611
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534262
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534266
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2638111
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (CID 7617609) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is SEHOVYGPIKRBBU-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-11-6-8-13(9-7-11)27(24,25)20-10-4-3-5-14(20)16(22)26-12(2)15(21)19-17(18)23/h6-9,12,14H,3-5,10H2,1-2H3,(H3,18,19,21,23)/t12-,14+/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 7617609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).