tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate

C13H26N2O3S — CID 84558363

IUPACtert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCC(C)NC(=O)CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O3S/c1-6-10(2)15-11(16)9-19-8-7-14-12(17)18-13(3,4)5/h10H,6-9H2,1-5H3,(H,14,17)(H,15,16)
InChIKeyHOBDWWOKFIXLAA-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.16
Rot. Bonds7

About tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84558363) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84558363
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Nametert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCC(C)NC(=O)CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O3S/c1-6-10(2)15-11(16)9-19-8-7-14-12(17)18-13(3,4)5/h10H,6-9H2,1-5H3,(H,14,17)(H,15,16)
InChIKeyHOBDWWOKFIXLAA-UHFFFAOYSA-N
XLogP2.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid
CID 84557365
tert-butyl N-[4-(butan-2-ylamino)-4-oxobutyl]carbamate
CID 24688510
tert-butyl N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558140
tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558345
methyl N-[3-(butan-2-ylamino)-3-oxopropyl]carbamate
CID 115590026
tert-butyl N-[2-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]sulfanylethyl]carbamate
CID 84557359
tert-butyl N-[2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84557446
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid
CID 130639379
tert-butyl N-[4-(hexan-2-ylamino)-4-oxobutyl]carbamate
CID 62198577
tert-butyl N-[2-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553731
tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553630
N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide
CID 82531471

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate (CID 84558363) is tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate is CCC(C)NC(=O)CSCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is HOBDWWOKFIXLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-6-10(2)15-11(16)9-19-8-7-14-12(17)18-13(3,4)5/h10H,6-9H2,1-5H3,(H,14,17)(H,15,16).
What are the key properties of tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 290.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84558363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).