tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C19H31N3O4S2 — CID 138457839

IUPACtert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)OCc1ccc(SSCCN)cc1
InChIInChI=1S/C19H31N3O4S2/c1-19(2,3)26-18(24)22(5)12-11-21(4)17(23)25-14-15-6-8-16(9-7-15)28-27-13-10-20/h6-9H,10-14,20H2,1-5H3
InChIKeyFEJMGLRVAGKUCB-UHFFFAOYSA-N
MW429.61 g/mol
LogP3.82
Rot. Bonds9

About tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 138457839) has the molecular formula C19H31N3O4S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID138457839
Molecular FormulaC19H31N3O4S2
Molecular Weight429.61 g/mol
Exact Mass429.18
IUPAC Nametert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)OCc1ccc(SSCCN)cc1
InChIInChI=1S/C19H31N3O4S2/c1-19(2,3)26-18(24)22(5)12-11-21(4)17(23)25-14-15-6-8-16(9-7-15)28-27-13-10-20/h6-9H,10-14,20H2,1-5H3
InChIKeyFEJMGLRVAGKUCB-UHFFFAOYSA-N
XLogP3.82
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
benzyl 2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 18988027
benzyl (2S)-2-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]amino]-3-phenylpropanoate
CID 22858686
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate
CID 59256369
tert-butyl N-(2-ethylsulfanylethyl)-N-methylcarbamate
CID 175563660
tert-butyl N-methyl-N-[2-[methyl-[(2S)-2-methyl-4-phenylmethoxypent-4-enoyl]amino]ethyl]carbamate
CID 163823018
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 138457839) is tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)C(=O)OCc1ccc(SSCCN)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is FEJMGLRVAGKUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S2/c1-19(2,3)26-18(24)22(5)12-11-21(4)17(23)25-14-15-6-8-16(9-7-15)28-27-13-10-20/h6-9H,10-14,20H2,1-5H3.
What are the key properties of tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 429.61 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(2-aminoethyldisulfanyl)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 138457839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).