tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate

C21H28N4O3 — CID 51553758

IUPACtert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N/N=C\c1cccc2cccnc12
InChIInChI=1S/C21H28N4O3/c1-6-14(2)17(24-20(27)28-21(3,4)5)19(26)25-23-13-16-10-7-9-15-11-8-12-22-18(15)16/h7-14,17H,6H2,1-5H3,(H,24,27)(H,25,26)/b23-13-/t14-,17+/m0/s1
InChIKeyJTLHNBSOIUFSSK-NQWCXVFWSA-N
MW384.48 g/mol
LogP3.62
Rot. Bonds6

About tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate

tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate (PubChem CID 51553758) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate
PubChem CID51553758
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N/N=C\c1cccc2cccnc12
InChIInChI=1S/C21H28N4O3/c1-6-14(2)17(24-20(27)28-21(3,4)5)19(26)25-23-13-16-10-7-9-15-11-8-12-22-18(15)16/h7-14,17H,6H2,1-5H3,(H,24,27)(H,25,26)/b23-13-/t14-,17+/m0/s1
InChIKeyJTLHNBSOIUFSSK-NQWCXVFWSA-N
XLogP3.62
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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)-4-methylsulfanyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]butan-2-yl]carbamate
CID 6885080
[(2R)-3-methyl-1-oxo-1-[(2E)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]azanium;chloride;hydrochloride
CID 44666494
2-naphthalen-2-yloxy-N-(quinolin-8-ylmethylideneamino)propanamide
CID 2867106
methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate
CID 47084216
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-8-ylpropanoic acid
CID 103666134
(2R)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-quinolin-8-yloxypropanamide
CID 135726830
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
tert-butyl N-[2-(quinolin-8-ylmethylamino)propyl]carbamate
CID 103390582
2-(2-methoxyphenoxy)-N-[(Z)-quinolin-8-ylmethylideneamino]acetamide
CID 5413897
N-[(E)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126024146
2-(4-chlorophenoxy)-N-[(E)-quinolin-8-ylmethylideneamino]acetamide
CID 6897199

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate (CID 51553758) is tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate is CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N/N=C\c1cccc2cccnc12.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate?
The InChIKey is JTLHNBSOIUFSSK-NQWCXVFWSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-6-14(2)17(24-20(27)28-21(3,4)5)19(26)25-23-13-16-10-7-9-15-11-8-12-22-18(15)16/h7-14,17H,6H2,1-5H3,(H,24,27)(H,25,26)/b23-13-/t14-,17+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate is sourced from PubChem (CID 51553758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).