CID 139240079

C17H26N3O2SSe — CID 139240079

IUPAC—
SMILESCSCCC(C/N=C(\[Se])Nc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N3O2SSe/c1-17(2,3)22-16(21)20-14(10-11-23-4)12-18-15(24)19-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyTVKBCKYKXSNNQW-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.27
Rot. Bonds7

About CID 139240079

CID 139240079 (PubChem CID 139240079) has the molecular formula C17H26N3O2SSe and a molecular weight of 415.44 g/mol.

Molecular Properties

Compound NameCID 139240079
PubChem CID139240079
Molecular FormulaC17H26N3O2SSe
Molecular Weight415.44 g/mol
Exact Mass416.09
IUPAC Name—
SMILESCSCCC(C/N=C(\[Se])Nc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N3O2SSe/c1-17(2,3)22-16(21)20-14(10-11-23-4)12-18-15(24)19-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyTVKBCKYKXSNNQW-UHFFFAOYSA-N
XLogP3.27
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 139240078
CID 139240078
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid
CID 129048053
tert-butyl N-[(2R)-1-amino-4-methylsulfanylbutan-2-yl]carbamate;tert-butyl N-[(2R)-4-amino-1-methylsulfanylbutan-2-yl]carbamate
CID 158541004
(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 66916750
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
tert-butyl N-[1-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 108757655
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
CID 85120556
tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793

Frequently Asked Questions

What is the IUPAC name of CID 139240079?
The IUPAC name of CID 139240079 (CID 139240079) is not available.
What is the SMILES notation for CID 139240079?
The canonical SMILES for CID 139240079 is CSCCC(C/N=C(\[Se])Nc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of CID 139240079?
The InChIKey is TVKBCKYKXSNNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N3O2SSe/c1-17(2,3)22-16(21)20-14(10-11-23-4)12-18-15(24)19-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of CID 139240079?
CID 139240079 has a molecular weight of 415.44 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139240079 is sourced from PubChem (CID 139240079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).