tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate

C11H22N2O3S — CID 141218784

IUPACtert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)CCS
InChIInChI=1S/C11H22N2O3S/c1-11(2,3)16-10(15)13-7-4-6-12-9(14)5-8-17/h17H,4-8H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyGCXBZRKSUWDQFG-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.34
Rot. Bonds6

About tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate

tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate (PubChem CID 141218784) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate
PubChem CID141218784
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Nametert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)CCS
InChIInChI=1S/C11H22N2O3S/c1-11(2,3)16-10(15)13-7-4-6-12-9(14)5-8-17/h17H,4-8H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyGCXBZRKSUWDQFG-UHFFFAOYSA-N
XLogP1.34
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[3-[(2-chloroacetyl)amino]propyl]carbamate
CID 15830736
tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate
CID 163381103
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate (CID 141218784) is tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)CCS.
What is the InChIKey of tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate?
The InChIKey is GCXBZRKSUWDQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-11(2,3)16-10(15)13-7-4-6-12-9(14)5-8-17/h17H,4-8H2,1-3H3,(H,12,14)(H,13,15).
What are the key properties of tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate?
tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate has a molecular weight of 262.37 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate is sourced from PubChem (CID 141218784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).