tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate

C25H46N4O5 — CID 121333114

IUPACtert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate
SMILESCOC(=O)[C@H](CCN=[N+]=[N-])NC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H46N4O5/c1-25(2,3)34-23(31)18-16-14-12-10-8-6-5-7-9-11-13-15-17-22(30)28-21(24(32)33-4)19-20-27-29-26/h21H,5-20H2,1-4H3,(H,28,30)/t21-/m0/s1
InChIKeyNTPCFKCMDFSUFG-NRFANRHFSA-N
MW482.67 g/mol
LogP6.15
Rot. Bonds20

About tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate

tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate (PubChem CID 121333114) has the molecular formula C25H46N4O5 and a molecular weight of 482.67 g/mol. Its IUPAC name is tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate.

Molecular Properties

Compound Nametert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate
PubChem CID121333114
Molecular FormulaC25H46N4O5
Molecular Weight482.67 g/mol
Exact Mass482.35
IUPAC Nametert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate
SMILESCOC(=O)[C@H](CCN=[N+]=[N-])NC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H46N4O5/c1-25(2,3)34-23(31)18-16-14-12-10-8-6-5-7-9-11-13-15-17-22(30)28-21(24(32)33-4)19-20-27-29-26/h21H,5-20H2,1-4H3,(H,28,30)/t21-/m0/s1
InChIKeyNTPCFKCMDFSUFG-NRFANRHFSA-N
XLogP6.15
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate?
The IUPAC name of tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate (CID 121333114) is tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate.
What is the SMILES notation for tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate?
The canonical SMILES for tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate is COC(=O)[C@H](CCN=[N+]=[N-])NC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate?
The InChIKey is NTPCFKCMDFSUFG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H46N4O5/c1-25(2,3)34-23(31)18-16-14-12-10-8-6-5-7-9-11-13-15-17-22(30)28-21(24(32)33-4)19-20-27-29-26/h21H,5-20H2,1-4H3,(H,28,30)/t21-/m0/s1.
What are the key properties of tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate?
tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate has a molecular weight of 482.67 g/mol, XLogP of 6.15, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate is sourced from PubChem (CID 121333114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).