tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate

C14H31N3O4S — CID 107442111

IUPACtert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate
SMILESCC(C)C(CNCCCS(N)(=O)=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H31N3O4S/c1-11(2)12(9-16-7-6-8-22(15,19)20)10-17-13(18)21-14(3,4)5/h11-12,16H,6-10H2,1-5H3,(H,17,18)(H2,15,19,20)
InChIKeyZYKDNIYDSYBBJL-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.05
Rot. Bonds9

About tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate

tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate (PubChem CID 107442111) has the molecular formula C14H31N3O4S and a molecular weight of 337.49 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate
PubChem CID107442111
Molecular FormulaC14H31N3O4S
Molecular Weight337.49 g/mol
Exact Mass337.20
IUPAC Nametert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate
SMILESCC(C)C(CNCCCS(N)(=O)=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H31N3O4S/c1-11(2)12(9-16-7-6-8-22(15,19)20)10-17-13(18)21-14(3,4)5/h11-12,16H,6-10H2,1-5H3,(H,17,18)(H2,15,19,20)
InChIKeyZYKDNIYDSYBBJL-UHFFFAOYSA-N
XLogP1.05
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate
CID 107441983
tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
tert-butyl N-[3-methyl-2-[[3-(2-methylpropoxy)propylamino]methyl]butyl]carbamate
CID 107441225
tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate
CID 107441056
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442125
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
tert-butyl N-(5-sulfamoylpentyl)carbamate
CID 166997835
tert-butyl N-[2-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]-3-methylbutyl]carbamate
CID 107442562
tert-butyl N-[2-(aminooxymethyl)-3-methylbutyl]carbamate
CID 105491434
methyl 3-methyl-2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]butanoate
CID 107441353
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate (CID 107442111) is tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate is CC(C)C(CNCCCS(N)(=O)=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate?
The InChIKey is ZYKDNIYDSYBBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O4S/c1-11(2)12(9-16-7-6-8-22(15,19)20)10-17-13(18)21-14(3,4)5/h11-12,16H,6-10H2,1-5H3,(H,17,18)(H2,15,19,20).
What are the key properties of tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate has a molecular weight of 337.49 g/mol, XLogP of 1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate is sourced from PubChem (CID 107442111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).