tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate

C19H29N3O4S — CID 88873514

IUPACtert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate
SMILESCCCCNC(=O)Sc1ccccc1C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O4S/c1-5-6-11-22-18(25)27-15-10-8-7-9-14(15)16(23)20-12-13-21-17(24)26-19(2,3)4/h7-10H,5-6,11-13H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyWDGMKIKGOQAGED-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.54
Rot. Bonds8

About tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate (PubChem CID 88873514) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate
PubChem CID88873514
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Nametert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate
SMILESCCCCNC(=O)Sc1ccccc1C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O4S/c1-5-6-11-22-18(25)27-15-10-8-7-9-14(15)16(23)20-12-13-21-17(24)26-19(2,3)4/h7-10H,5-6,11-13H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyWDGMKIKGOQAGED-UHFFFAOYSA-N
XLogP3.54
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
CID 170912768
N-butyl-2-methylsulfanylbenzamide
CID 59510338
tert-butyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 47456092
S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate
CID 88873528
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
N-butyl-2-(2-cyanophenyl)sulfanylbenzamide
CID 36711444
N-pentyl-2-propylsulfanylbenzamide
CID 17310366
tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate
CID 108537195
tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918701
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate (CID 88873514) is tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate is CCCCNC(=O)Sc1ccccc1C(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate?
The InChIKey is WDGMKIKGOQAGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-5-6-11-22-18(25)27-15-10-8-7-9-14(15)16(23)20-12-13-21-17(24)26-19(2,3)4/h7-10H,5-6,11-13H2,1-4H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate has a molecular weight of 395.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 88873514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).