1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate

C22H36N2O7S — CID 121265087

IUPAC1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H36N2O7S/c1-16-8-10-18(11-9-16)32(27,28)31-17(12-14-23-19(25)29-21(2,3)4)13-15-24-20(26)30-22(5,6)7/h8-11,17H,12-15H2,1-7H3,(H,23,25)(H,24,26)
InChIKeyLALGOHQPEFLNPJ-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.90
Rot. Bonds9

About 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate

1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate (PubChem CID 121265087) has the molecular formula C22H36N2O7S and a molecular weight of 472.60 g/mol. Its IUPAC name is 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
PubChem CID121265087
Molecular FormulaC22H36N2O7S
Molecular Weight472.60 g/mol
Exact Mass472.22
IUPAC Name1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H36N2O7S/c1-16-8-10-18(11-9-16)32(27,28)31-17(12-14-23-19(25)29-21(2,3)4)13-15-24-20(26)30-22(5,6)7/h8-11,17H,12-15H2,1-7H3,(H,23,25)(H,24,26)
InChIKeyLALGOHQPEFLNPJ-UHFFFAOYSA-N
XLogP3.90
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 88926913
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
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
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
1-[(2-methylpropan-2-yl)oxycarbonylamino]octyl 4-methylbenzenesulfonate
CID 118279179
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
[(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 87402280
(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
tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 58462446

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate?
The IUPAC name of 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate (CID 121265087) is 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate?
The InChIKey is LALGOHQPEFLNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O7S/c1-16-8-10-18(11-9-16)32(27,28)31-17(12-14-23-19(25)29-21(2,3)4)13-15-24-20(26)30-22(5,6)7/h8-11,17H,12-15H2,1-7H3,(H,23,25)(H,24,26).
What are the key properties of 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate?
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate has a molecular weight of 472.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 121265087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).