2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate

C25H40N2O6S — CID 89107150

IUPAC2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H40N2O6S/c1-18(2)16-22(26-24(29)33-25(4,5)6)23(28)27-14-7-8-20(17-27)13-15-32-34(30,31)21-11-9-19(3)10-12-21/h9-12,18,20,22H,7-8,13-17H2,1-6H3,(H,26,29)/t20?,22-/m0/s1
InChIKeyGPDJQVRHFPZEOA-IAXKEJLGSA-N
MW496.67 g/mol
LogP4.27
Rot. Bonds9

About 2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate

2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 89107150) has the molecular formula C25H40N2O6S and a molecular weight of 496.67 g/mol. Its IUPAC name is 2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
PubChem CID89107150
Molecular FormulaC25H40N2O6S
Molecular Weight496.67 g/mol
Exact Mass496.26
IUPAC Name2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H40N2O6S/c1-18(2)16-22(26-24(29)33-25(4,5)6)23(28)27-14-7-8-20(17-27)13-15-32-34(30,31)21-11-9-19(3)10-12-21/h9-12,18,20,22H,7-8,13-17H2,1-6H3,(H,26,29)/t20?,22-/m0/s1
InChIKeyGPDJQVRHFPZEOA-IAXKEJLGSA-N
XLogP4.27
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate
CID 87481298
methyl N-[(2R)-4-methyl-1-[(3S)-3-[(4-methylphenyl)methyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 52805498
tert-butyl N-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10709372
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
4-methyl-N-[4-methyl-1-[3-(methylamino)piperidin-1-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 119490221
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
N-[1-(3-ethoxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 47735927
(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87113641
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 156865833
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123934090

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate (CID 89107150) is 2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2CCCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of 2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is GPDJQVRHFPZEOA-IAXKEJLGSA-N. The full InChI is InChI=1S/C25H40N2O6S/c1-18(2)16-22(26-24(29)33-25(4,5)6)23(28)27-14-7-8-20(17-27)13-15-32-34(30,31)21-11-9-19(3)10-12-21/h9-12,18,20,22H,7-8,13-17H2,1-6H3,(H,26,29)/t20?,22-/m0/s1.
What are the key properties of 2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate?
2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 496.67 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidin-3-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89107150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).