tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate

C13H28N2O2S — CID 107250110

IUPACtert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate
SMILESCCC(CNCCCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H28N2O2S/c1-6-11(10-14-8-7-9-18-5)15-12(16)17-13(2,3)4/h11,14H,6-10H2,1-5H3,(H,15,16)
InChIKeyIJJZXBMDMDQPCT-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.63
Rot. Bonds8

About tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate

tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate (PubChem CID 107250110) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate
PubChem CID107250110
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Nametert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate
SMILESCCC(CNCCCSC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H28N2O2S/c1-6-11(10-14-8-7-9-18-5)15-12(16)17-13(2,3)4/h11,14H,6-10H2,1-5H3,(H,15,16)
InChIKeyIJJZXBMDMDQPCT-UHFFFAOYSA-N
XLogP2.63
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(pentylamino)butan-2-yl]carbamate
CID 107250285
tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
tert-butyl N-[1-(2-cyclohexylethylamino)butan-2-yl]carbamate
CID 107250560
tert-butyl N-[1-(2-phenylethylamino)butan-2-yl]carbamate
CID 107250176
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
2-(3-methylsulfanylpropylamino)-N-pentan-3-ylacetamide
CID 63964494
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[1-(1,3-thiazol-2-ylmethylamino)butan-2-yl]carbamate
CID 107250464
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate (CID 107250110) is tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate is CCC(CNCCCSC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate?
The InChIKey is IJJZXBMDMDQPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-6-11(10-14-8-7-9-18-5)15-12(16)17-13(2,3)4/h11,14H,6-10H2,1-5H3,(H,15,16).
What are the key properties of tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate?
tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate has a molecular weight of 276.45 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-methylsulfanylpropylamino)butan-2-yl]carbamate is sourced from PubChem (CID 107250110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).