tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate

C25H46N4O5 — CID 121334866

IUPACtert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate
SMILESCOC(=O)[C@H](CCN=[N+]=[N-])NCCCCCCCCCCC(=O)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H46N4O5/c1-25(2,3)34-23(31)17-13-12-16-21(30)15-11-9-7-5-6-8-10-14-19-27-22(24(32)33-4)18-20-28-29-26/h22,27H,5-20H2,1-4H3/t22-/m0/s1
InChIKeyWEQRRTMMEBJWPF-QFIPXVFZSA-N
MW482.67 g/mol
LogP5.80
Rot. Bonds21

About tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate

tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate (PubChem CID 121334866) 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]-6-oxohexadecanoate.

Molecular Properties

Compound Nametert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate
PubChem CID121334866
Molecular FormulaC25H46N4O5
Molecular Weight482.67 g/mol
Exact Mass482.35
IUPAC Nametert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate
SMILESCOC(=O)[C@H](CCN=[N+]=[N-])NCCCCCCCCCCC(=O)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H46N4O5/c1-25(2,3)34-23(31)17-13-12-16-21(30)15-11-9-7-5-6-8-10-14-19-27-22(24(32)33-4)18-20-28-29-26/h22,27H,5-20H2,1-4H3/t22-/m0/s1
InChIKeyWEQRRTMMEBJWPF-QFIPXVFZSA-N
XLogP5.80
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-6-oxohexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate
CID 121333114
16-[(3-azido-1-carboxypropyl)amino]-6-oxohexadecanoic acid
CID 134363451
methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23385789
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
tert-butyl 4-azido-2-methylbutanoate
CID 150269304
methyl 2-(2-azidoethylamino)-4,4-dimethylpentanoate
CID 66191015
tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312669
2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]butanedioic acid
CID 155253256
tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate
CID 58260359
tert-butyl 12-[[1,7-bis(4-azidobutylamino)-4-[3-(4-azidobutylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
CID 166068916
methyl 12-azido-3-oxododecanoate
CID 166511245
tert-butyl 6-oxotetradecanoate
CID 134901927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate?
The IUPAC name of tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate (CID 121334866) is tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate.
What is the SMILES notation for tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate?
The canonical SMILES for tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate is COC(=O)[C@H](CCN=[N+]=[N-])NCCCCCCCCCCC(=O)CCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate?
The InChIKey is WEQRRTMMEBJWPF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H46N4O5/c1-25(2,3)34-23(31)17-13-12-16-21(30)15-11-9-7-5-6-8-10-14-19-27-22(24(32)33-4)18-20-28-29-26/h22,27H,5-20H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate?
tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate has a molecular weight of 482.67 g/mol, XLogP of 5.80, 21 rotatable bonds, 1 hydrogen bond donors, and 7 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]-6-oxohexadecanoate is sourced from PubChem (CID 121334866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).