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'}

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

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Launch Full Analysis

Related Compounds

tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate
CID 121334866
methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23385789
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 156645997
tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 169217783
1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate
CID 169008532
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
CID 121333070
ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
CID 122617262
tert-butyl 4-azido-2-methylbutanoate
CID 150269304

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).