tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate

C18H27N3O4S — CID 108921617

IUPACtert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccccc1S
InChIInChI=1S/C18H27N3O4S/c1-18(2,3)25-17(24)21-12-9-15(22)19-10-6-11-20-16(23)13-7-4-5-8-14(13)26/h4-5,7-8,26H,6,9-12H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyHBBKLJYBDLLXPM-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.13
Rot. Bonds8

About tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate (PubChem CID 108921617) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
PubChem CID108921617
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Nametert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccccc1S
InChIInChI=1S/C18H27N3O4S/c1-18(2,3)25-17(24)21-12-9-15(22)19-10-6-11-20-16(23)13-7-4-5-8-14(13)26/h4-5,7-8,26H,6,9-12H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyHBBKLJYBDLLXPM-UHFFFAOYSA-N
XLogP2.13
TPSA96.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
CID 170912768
tert-butyl N-[3-oxo-3-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]propyl]carbamate
CID 108921622
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate
CID 108537195
tert-butyl N-[3-oxo-3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylamino]propyl]carbamate
CID 108920923
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655
tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921611
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918701
tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
CID 108918760
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate (CID 108921617) is tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccccc1S.
What is the InChIKey of tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate?
The InChIKey is HBBKLJYBDLLXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-18(2,3)25-17(24)21-12-9-15(22)19-10-6-11-20-16(23)13-7-4-5-8-14(13)26/h4-5,7-8,26H,6,9-12H2,1-3H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate has a molecular weight of 381.50 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate is sourced from PubChem (CID 108921617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).