tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate

C18H30N2O5S — CID 44575065

IUPACtert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@H](CO)CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H30N2O5S/c1-14-8-10-16(11-9-14)26(23,24)20-15(13-21)7-5-6-12-19-17(22)25-18(2,3)4/h8-11,15,20-21H,5-7,12-13H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyCGVSWCZEZLGPNV-HNNXBMFYSA-N
MW386.51 g/mol
LogP2.33
Rot. Bonds9

About tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate

tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate (PubChem CID 44575065) has the molecular formula C18H30N2O5S and a molecular weight of 386.51 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate
PubChem CID44575065
Molecular FormulaC18H30N2O5S
Molecular Weight386.51 g/mol
Exact Mass386.19
IUPAC Nametert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@H](CO)CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H30N2O5S/c1-14-8-10-16(11-9-14)26(23,24)20-15(13-21)7-5-6-12-19-17(22)25-18(2,3)4/h8-11,15,20-21H,5-7,12-13H2,1-4H3,(H,19,22)/t15-/m0/s1
InChIKeyCGVSWCZEZLGPNV-HNNXBMFYSA-N
XLogP2.33
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate (CID 44575065) is tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate is Cc1ccc(S(=O)(=O)N[C@H](CO)CCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate?
The InChIKey is CGVSWCZEZLGPNV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N2O5S/c1-14-8-10-16(11-9-14)26(23,24)20-15(13-21)7-5-6-12-19-17(22)25-18(2,3)4/h8-11,15,20-21H,5-7,12-13H2,1-4H3,(H,19,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate?
tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate has a molecular weight of 386.51 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonylamino]hexyl]carbamate is sourced from PubChem (CID 44575065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).