5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid

C16H31N5O3 — CID 118129737

IUPAC5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCCCNC(=O)CCCCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C16H31N5O3/c1-16(2,3)21(15(23)24)13-9-5-7-11-18-14(22)10-6-4-8-12-19-20-17/h4-13H2,1-3H3,(H,18,22)(H,23,24)
InChIKeyVKQOOEVMULAEGP-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.92
Rot. Bonds12

About 5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid

5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid (PubChem CID 118129737) has the molecular formula C16H31N5O3 and a molecular weight of 341.46 g/mol. Its IUPAC name is 5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid
PubChem CID118129737
Molecular FormulaC16H31N5O3
Molecular Weight341.46 g/mol
Exact Mass341.24
IUPAC Name5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid
SMILESCC(C)(C)N(CCCCCNC(=O)CCCCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C16H31N5O3/c1-16(2,3)21(15(23)24)13-9-5-7-11-18-14(22)10-6-4-8-12-19-20-17/h4-13H2,1-3H3,(H,18,22)(H,23,24)
InChIKeyVKQOOEVMULAEGP-UHFFFAOYSA-N
XLogP3.92
TPSA118.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(4-azidobutyl)heptanamide
CID 106386394
N-(4-azidobutyl)hexanamide
CID 106386708
5-(6-azidohexylamino)-5-oxopentanoic acid
CID 58992347
18-azido-N-[2-[3-[[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]-[2-[bis[3-[2-(18-azidooctadecanoylamino)ethylamino]-3-oxopropyl]amino]ethyl]amino]propanoylamino]ethyl]octadecanamide
CID 175974190
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 11828789
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
N-(4-azidobutyl)-4-ethoxybutanamide
CID 106386746
3-(5-azidopentanoylamino)propyl methanesulfonate
CID 129036756
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
(9Z,12Z)-N-(6-azidohexyl)octadeca-9,12-dienamide
CID 53251543
tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
CID 166068916

Frequently Asked Questions

What is the IUPAC name of 5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid?
The IUPAC name of 5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid (CID 118129737) is 5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid.
What is the SMILES notation for 5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid?
The canonical SMILES for 5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid is CC(C)(C)N(CCCCCNC(=O)CCCCCN=[N+]=[N-])C(=O)O.
What is the InChIKey of 5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid?
The InChIKey is VKQOOEVMULAEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O3/c1-16(2,3)21(15(23)24)13-9-5-7-11-18-14(22)10-6-4-8-12-19-20-17/h4-13H2,1-3H3,(H,18,22)(H,23,24).
What are the key properties of 5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid?
5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid has a molecular weight of 341.46 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid is sourced from PubChem (CID 118129737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).