tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate

C16H32N6O3 — CID 175903925

IUPACtert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate
SMILESCN(C)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C16H32N6O3/c1-16(2,3)25-15(24)20-13(9-6-7-12-22(4)5)14(23)18-10-8-11-19-21-17/h13H,6-12H2,1-5H3,(H,18,23)(H,20,24)/t13-/m0/s1
InChIKeyJXWOQSMFSDYVRI-ZDUSSCGKSA-N
MW356.47 g/mol
LogP2.43
Rot. Bonds11

About tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 175903925) has the molecular formula C16H32N6O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate
PubChem CID175903925
Molecular FormulaC16H32N6O3
Molecular Weight356.47 g/mol
Exact Mass356.25
IUPAC Nametert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate
SMILESCN(C)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C16H32N6O3/c1-16(2,3)25-15(24)20-13(9-6-7-12-22(4)5)14(23)18-10-8-11-19-21-17/h13H,6-12H2,1-5H3,(H,18,23)(H,20,24)/t13-/m0/s1
InChIKeyJXWOQSMFSDYVRI-ZDUSSCGKSA-N
XLogP2.43
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[(5R)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 168911676
tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 170607029
tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 153408905
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 71583251
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl N-(5-azidopentan-2-yl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10691494
tert-butyl N-[(2R)-6-[[1-azido-5-(dimethylamino)-2,2-dimethylpentan-3-yl]oxycarbonylamino]hexan-2-yl]carbamate
CID 167610444
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23385789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate (CID 175903925) is tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate is CN(C)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCN=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is JXWOQSMFSDYVRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H32N6O3/c1-16(2,3)25-15(24)20-13(9-6-7-12-22(4)5)14(23)18-10-8-11-19-21-17/h13H,6-12H2,1-5H3,(H,18,23)(H,20,24)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 356.47 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 175903925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).