tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate

C14H28N6O3 — CID 170607029

IUPACtert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C14H28N6O3/c1-14(2,3)23-13(22)18-8-5-4-7-11(15)12(21)17-9-6-10-19-20-16/h11H,4-10,15H2,1-3H3,(H,17,21)(H,18,22)/t11-/m0/s1
InChIKeyUIPRJAPZMFSWLP-NSHDSACASA-N
MW328.42 g/mol
LogP1.83
Rot. Bonds10

About tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate (PubChem CID 170607029) has the molecular formula C14H28N6O3 and a molecular weight of 328.42 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
PubChem CID170607029
Molecular FormulaC14H28N6O3
Molecular Weight328.42 g/mol
Exact Mass328.22
IUPAC Nametert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)NCCCN=[N+]=[N-]
InChIInChI=1S/C14H28N6O3/c1-14(2,3)23-13(22)18-8-5-4-7-11(15)12(21)17-9-6-10-19-20-16/h11H,4-10,15H2,1-3H3,(H,17,21)(H,18,22)/t11-/m0/s1
InChIKeyUIPRJAPZMFSWLP-NSHDSACASA-N
XLogP1.83
TPSA142.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
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-[(5R)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 168911676
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl (2S)-2-amino-5-azidopentanoate
CID 150134039
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate
CID 175903925
(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 71583251
tert-butyl N-(5-azidopentan-2-yl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10691494
tert-butyl (2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-methylbutanoate
CID 131716853
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate (CID 170607029) is tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)NCCCN=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate?
The InChIKey is UIPRJAPZMFSWLP-NSHDSACASA-N. The full InChI is InChI=1S/C14H28N6O3/c1-14(2,3)23-13(22)18-8-5-4-7-11(15)12(21)17-9-6-10-19-20-16/h11H,4-10,15H2,1-3H3,(H,17,21)(H,18,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate has a molecular weight of 328.42 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 170607029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).