tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate

C20H32N2O6S — CID 10938875

IUPACtert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H](CO)C[C@@H](CO)[C@H]2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H32N2O6S/c1-13-5-7-16(8-6-13)29(26,27)22-18-15(12-24)9-14(11-23)17(18)10-21-19(25)28-20(2,3)4/h5-8,14-15,17-18,22-24H,9-12H2,1-4H3,(H,21,25)/t14-,15+,17+,18+/m0/s1
InChIKeyMLHTVAAZZOMPJY-BURFUSLBSA-N
MW428.55 g/mol
LogP1.40
Rot. Bonds7

About tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate

tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate (PubChem CID 10938875) has the molecular formula C20H32N2O6S and a molecular weight of 428.55 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate
PubChem CID10938875
Molecular FormulaC20H32N2O6S
Molecular Weight428.55 g/mol
Exact Mass428.20
IUPAC Nametert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@@H](CO)C[C@@H](CO)[C@H]2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H32N2O6S/c1-13-5-7-16(8-6-13)29(26,27)22-18-15(12-24)9-14(11-23)17(18)10-21-19(25)28-20(2,3)4/h5-8,14-15,17-18,22-24H,9-12H2,1-4H3,(H,21,25)/t14-,15+,17+,18+/m0/s1
InChIKeyMLHTVAAZZOMPJY-BURFUSLBSA-N
XLogP1.40
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate with MolForge

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Related Compounds

(1R,2R,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentane-1-carboxamide
CID 15891352
tert-butyl (3aS,4S,5S,6aR)-5-(hydroxymethyl)-4-[(4-methylphenyl)sulfonylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 10862493
tert-butyl N-[3-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108563207
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
tert-butyl N-[(5S)-6-azido-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate
CID 44575117
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate (CID 10938875) is tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate is Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H](CO)C[C@@H](CO)[C@H]2CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate?
The InChIKey is MLHTVAAZZOMPJY-BURFUSLBSA-N. The full InChI is InChI=1S/C20H32N2O6S/c1-13-5-7-16(8-6-13)29(26,27)22-18-15(12-24)9-14(11-23)17(18)10-21-19(25)28-20(2,3)4/h5-8,14-15,17-18,22-24H,9-12H2,1-4H3,(H,21,25)/t14-,15+,17+,18+/m0/s1.
What are the key properties of tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate?
tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate has a molecular weight of 428.55 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2S,3S,5R)-3,5-bis(hydroxymethyl)-2-[(4-methylphenyl)sulfonylamino]cyclopentyl]methyl]carbamate is sourced from PubChem (CID 10938875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).