tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate

C20H26N4O3S — CID 6885080

IUPACtert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2cccnc12
InChIInChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)23-16(10-12-28-4)18(25)24-22-13-15-8-5-7-14-9-6-11-21-17(14)15/h5-9,11,13,16H,10,12H2,1-4H3,(H,23,26)(H,24,25)/b22-13+/t16-/m0/s1
InChIKeyDAICVITZDMZPNZ-QPNANDPSSA-N
MW402.52 g/mol
LogP3.33
Rot. Bonds7

About tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate

tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate (PubChem CID 6885080) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate
PubChem CID6885080
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Nametert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2cccnc12
InChIInChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)23-16(10-12-28-4)18(25)24-22-13-15-8-5-7-14-9-6-11-21-17(14)15/h5-9,11,13,16H,10,12H2,1-4H3,(H,23,26)(H,24,25)/b22-13+/t16-/m0/s1
InChIKeyDAICVITZDMZPNZ-QPNANDPSSA-N
XLogP3.33
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate
CID 51553758
chloroplatinum(1+);(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanyl-N-quinolin-8-ylbutanimidate
CID 15971390
[(2R)-3-methyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]azanium;chloride;hydrochloride
CID 44666494
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-8-ylpropanoic acid
CID 103666134
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 108766684
2-naphthalen-2-yloxy-N-(quinolin-8-ylmethylideneamino)propanamide
CID 2867106
tert-butyl N-[(2S,3R)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate
CID 6585117
tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 71594176
3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid
CID 108767626
tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 139886096
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate (CID 6885080) is tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2cccnc12.
What is the InChIKey of tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate?
The InChIKey is DAICVITZDMZPNZ-QPNANDPSSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-20(2,3)27-19(26)23-16(10-12-28-4)18(25)24-22-13-15-8-5-7-14-9-6-11-21-17(14)15/h5-9,11,13,16H,10,12H2,1-4H3,(H,23,26)(H,24,25)/b22-13+/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate has a molecular weight of 402.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate is sourced from PubChem (CID 6885080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).