[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate

C20H28N2O6S — CID 9487220

IUPAC[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC(C)C)CC2)c1
InChIInChI=1S/C20H28N2O6S/c1-13(2)21-19(24)15(4)28-20(25)16-8-10-22(11-9-16)29(26,27)18-7-5-6-17(12-18)14(3)23/h5-7,12-13,15-16H,8-11H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyIOITUDGUFGYFSQ-HNNXBMFYSA-N
MW424.52 g/mol
LogP1.75
Rot. Bonds7

About [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 9487220) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID9487220
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC(C)C)CC2)c1
InChIInChI=1S/C20H28N2O6S/c1-13(2)21-19(24)15(4)28-20(25)16-8-10-22(11-9-16)29(26,27)18-7-5-6-17(12-18)14(3)23/h5-7,12-13,15-16H,8-11H2,1-4H3,(H,21,24)/t15-/m0/s1
InChIKeyIOITUDGUFGYFSQ-HNNXBMFYSA-N
XLogP1.75
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 8635643
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
1-(3-acetylphenyl)sulfonyl-N-benzhydrylpiperidine-4-carboxamide
CID 26735300
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
1-(3-acetylphenyl)sulfonyl-N-[(1R)-1-(furan-2-yl)ethyl]piperidine-4-carboxamide
CID 9482139
[1-[(1,1-dioxothiolan-3-yl)amino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 45354792
[(3S)-2-oxooxolan-3-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate
CID 7891737
1-(3-acetylphenyl)sulfonyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]piperidine-4-carboxamide
CID 46561024
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717472
1-(3-acetylphenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 9404010

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate (CID 9487220) is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate is CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)NC(C)C)CC2)c1.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is IOITUDGUFGYFSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-13(2)21-19(24)15(4)28-20(25)16-8-10-22(11-9-16)29(26,27)18-7-5-6-17(12-18)14(3)23/h5-7,12-13,15-16H,8-11H2,1-4H3,(H,21,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate?
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(3-acetylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 9487220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).