2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate

C13H16N4O6S2 — CID 58185174

IUPAC2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate
SMILESCS(=O)(=O)SCCOC(=O)CNC(=O)OCc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C13H16N4O6S2/c1-25(20,21)24-7-6-22-12(18)8-15-13(19)23-9-10-2-4-11(5-3-10)16-17-14/h2-5H,6-9H2,1H3,(H,15,19)
InChIKeyALKJQAMMANWDFJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.09
Rot. Bonds9

About 2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate

2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate (PubChem CID 58185174) has the molecular formula C13H16N4O6S2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate.

Molecular Properties

Compound Name2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate
PubChem CID58185174
Molecular FormulaC13H16N4O6S2
Molecular Weight388.43 g/mol
Exact Mass388.05
IUPAC Name2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate
SMILESCS(=O)(=O)SCCOC(=O)CNC(=O)OCc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C13H16N4O6S2/c1-25(20,21)24-7-6-22-12(18)8-15-13(19)23-9-10-2-4-11(5-3-10)16-17-14/h2-5H,6-9H2,1H3,(H,15,19)
InChIKeyALKJQAMMANWDFJ-UHFFFAOYSA-N
XLogP2.09
TPSA147.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid
CID 135300649
2-[[(4-azidophenyl)methoxycarbonylamino]methoxy]acetic acid
CID 168986605
(4-azidophenyl)methyl N-(4-chlorophenyl)carbamate
CID 10662163
tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
CID 151486331
(4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate
CID 155004586
(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122605093
3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid
CID 137375797
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
(2,2,2-trichloroethoxycarbonylamino) 2-(4-azidophenyl)acetate
CID 169081240
2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetic acid
CID 169191681
2-[(4-ethylphenyl)methoxycarbonylamino]acetic acid
CID 95452896
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate?
The IUPAC name of 2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate (CID 58185174) is 2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate.
What is the SMILES notation for 2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate?
The canonical SMILES for 2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate is CS(=O)(=O)SCCOC(=O)CNC(=O)OCc1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of 2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate?
The InChIKey is ALKJQAMMANWDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O6S2/c1-25(20,21)24-7-6-22-12(18)8-15-13(19)23-9-10-2-4-11(5-3-10)16-17-14/h2-5H,6-9H2,1H3,(H,15,19).
What are the key properties of 2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate?
2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate has a molecular weight of 388.43 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate is sourced from PubChem (CID 58185174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).