tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate

C32H46Cl2N2O8S3 — CID 159349017

IUPACtert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate
SMILESCC(C)(C)OC(=O)NC(CCO)c1ccsc1.Cc1ccc(S(=O)(=O)OCCC(NC(=O)OC(C)(C)C)c2ccsc2)cc1.ClCCl
InChIInChI=1S/C19H25NO5S2.C12H19NO3S.CH2Cl2/c1-14-5-7-16(8-6-14)27(22,23)24-11-9-17(15-10-12-26-13-15)20-18(21)25-19(2,3)4;1-12(2,3)16-11(15)13-10(4-6-14)9-5-7-17-8-9;2-1-3/h5-8,10,12-13,17H,9,11H2,1-4H3,(H,20,21);5,7-8,10,14H,4,6H2,1-3H3,(H,13,15);1H2
InChIKeyLHCBHIXXYJKQIL-UHFFFAOYSA-N
MW753.83 g/mol
LogP8.54
Rot. Bonds11

About tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate

tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate (PubChem CID 159349017) has the molecular formula C32H46Cl2N2O8S3 and a molecular weight of 753.83 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate
PubChem CID159349017
Molecular FormulaC32H46Cl2N2O8S3
Molecular Weight753.83 g/mol
Exact Mass752.18
IUPAC Nametert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate
SMILESCC(C)(C)OC(=O)NC(CCO)c1ccsc1.Cc1ccc(S(=O)(=O)OCCC(NC(=O)OC(C)(C)C)c2ccsc2)cc1.ClCCl
InChIInChI=1S/C19H25NO5S2.C12H19NO3S.CH2Cl2/c1-14-5-7-16(8-6-14)27(22,23)24-11-9-17(15-10-12-26-13-15)20-18(21)25-19(2,3)4;1-12(2,3)16-11(15)13-10(4-6-14)9-5-7-17-8-9;2-1-3/h5-8,10,12-13,17H,9,11H2,1-4H3,(H,20,21);5,7-8,10,14H,4,6H2,1-3H3,(H,13,15);1H2
InChIKeyLHCBHIXXYJKQIL-UHFFFAOYSA-N
XLogP8.54
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.83
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate
CID 134611241
tert-butyl N-(2-methoxy-1-thiophen-3-ylethyl)carbamate
CID 135134684
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87113641
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
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate (CID 159349017) is tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate is CC(C)(C)OC(=O)NC(CCO)c1ccsc1.Cc1ccc(S(=O)(=O)OCCC(NC(=O)OC(C)(C)C)c2ccsc2)cc1.ClCCl.
What is the InChIKey of tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate?
The InChIKey is LHCBHIXXYJKQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S2.C12H19NO3S.CH2Cl2/c1-14-5-7-16(8-6-14)27(22,23)24-11-9-17(15-10-12-26-13-15)20-18(21)25-19(2,3)4;1-12(2,3)16-11(15)13-10(4-6-14)9-5-7-17-8-9;2-1-3/h5-8,10,12-13,17H,9,11H2,1-4H3,(H,20,21);5,7-8,10,14H,4,6H2,1-3H3,(H,13,15);1H2.
What are the key properties of tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate?
tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate has a molecular weight of 753.83 g/mol, XLogP of 8.54, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 159349017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).