tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene

C26H40N2O4S — CID 143072901

IUPACtert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene
SMILESCOc1ccc(SN(CCCNC(=O)OC(C)(C)C)CC(C)C)cc1O.Cc1ccccc1
InChIInChI=1S/C19H32N2O4S.C7H8/c1-14(2)13-21(11-7-10-20-18(23)25-19(3,4)5)26-15-8-9-17(24-6)16(22)12-15;1-7-5-3-2-4-6-7/h8-9,12,14,22H,7,10-11,13H2,1-6H3,(H,20,23);2-6H,1H3
InChIKeyCOKCBCLGKZNVNW-UHFFFAOYSA-N
MW476.68 g/mol
LogP6.28
Rot. Bonds9

About tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene

tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene (PubChem CID 143072901) has the molecular formula C26H40N2O4S and a molecular weight of 476.68 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene
PubChem CID143072901
Molecular FormulaC26H40N2O4S
Molecular Weight476.68 g/mol
Exact Mass476.27
IUPAC Nametert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene
SMILESCOc1ccc(SN(CCCNC(=O)OC(C)(C)C)CC(C)C)cc1O.Cc1ccccc1
InChIInChI=1S/C19H32N2O4S.C7H8/c1-14(2)13-21(11-7-10-20-18(23)25-19(3,4)5)26-15-8-9-17(24-6)16(22)12-15;1-7-5-3-2-4-6-7/h8-9,12,14,22H,7,10-11,13H2,1-6H3,(H,20,23);2-6H,1H3
InChIKeyCOKCBCLGKZNVNW-UHFFFAOYSA-N
XLogP6.28
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfanyl-(2-methylpropyl)amino]propyl]carbamate;1,3-difluoro-5-methylbenzene
CID 142349949
tert-butyl N-[3-[1-(2-methoxy-4-methylphenyl)ethylamino]propyl]carbamate
CID 103781132
ethane;methyl N-(3-hydroxypropyl)carbamate;toluene
CID 143296945
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate
CID 103781077
tert-butyl N-[2-[2,6-dimethoxy-4-methyl-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamate
CID 19688067
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
tert-butyl N-[1-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
CID 175404228
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate
CID 57437795
tert-butyl N-[4-(3-hydroxy-4-methoxyphenyl)phenyl]carbamate
CID 53221133

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene?
The IUPAC name of tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene (CID 143072901) is tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene.
What is the SMILES notation for tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene?
The canonical SMILES for tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene is COc1ccc(SN(CCCNC(=O)OC(C)(C)C)CC(C)C)cc1O.Cc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene?
The InChIKey is COKCBCLGKZNVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4S.C7H8/c1-14(2)13-21(11-7-10-20-18(23)25-19(3,4)5)26-15-8-9-17(24-6)16(22)12-15;1-7-5-3-2-4-6-7/h8-9,12,14,22H,7,10-11,13H2,1-6H3,(H,20,23);2-6H,1H3.
What are the key properties of tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene?
tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene has a molecular weight of 476.68 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-hydroxy-4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]propyl]carbamate;toluene is sourced from PubChem (CID 143072901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).