tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C18H32N2O3 — CID 24806082

IUPACtert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CCCC/C=C/NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C18H32N2O3/c1-7-9-10-11-12-13-19-16(21)15(14(3)8-2)20-17(22)23-18(4,5)6/h7,12-15H,1,8-11H2,2-6H3,(H,19,21)(H,20,22)/b13-12+/t14-,15-/m0/s1
InChIKeyCIIJSVQEADDVDE-SWBCYVRMSA-N
MW324.47 g/mol
LogP3.91
Rot. Bonds9

About tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 24806082) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID24806082
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nametert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CCCC/C=C/NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C18H32N2O3/c1-7-9-10-11-12-13-19-16(21)15(14(3)8-2)20-17(22)23-18(4,5)6/h7,12-15H,1,8-11H2,2-6H3,(H,19,21)(H,20,22)/b13-12+/t14-,15-/m0/s1
InChIKeyCIIJSVQEADDVDE-SWBCYVRMSA-N
XLogP3.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
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tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
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(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
tert-butyl N-[1-(2-methoxyethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 110407612
ethyl (3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 144620217
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 24806082) is tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is C=CCCC/C=C/NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is CIIJSVQEADDVDE-SWBCYVRMSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-7-9-10-11-12-13-19-16(21)15(14(3)8-2)20-17(22)23-18(4,5)6/h7,12-15H,1,8-11H2,2-6H3,(H,19,21)(H,20,22)/b13-12+/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 324.47 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[[(1E)-hepta-1,6-dienyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 24806082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).