tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate

C19H36N4O4Si — CID 14805099

IUPACtert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
SMILESC=C[C@H](NC(C)=O)[C@H](C[C@H](N=[N+]=[N-])C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36N4O4Si/c1-11-14(21-13(2)24)16(27-28(9,10)19(6,7)8)12-15(22-23-20)17(25)26-18(3,4)5/h11,14-16H,1,12H2,2-10H3,(H,21,24)/t14-,15-,16-/m0/s1
InChIKeyPBZOSXKSBJRFLN-JYJNAYRXSA-N
MW412.61 g/mol
LogP4.48
Rot. Bonds9

About tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate

tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate (PubChem CID 14805099) has the molecular formula C19H36N4O4Si and a molecular weight of 412.61 g/mol. Its IUPAC name is tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate.

Molecular Properties

Compound Nametert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
PubChem CID14805099
Molecular FormulaC19H36N4O4Si
Molecular Weight412.61 g/mol
Exact Mass412.25
IUPAC Nametert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate
SMILESC=C[C@H](NC(C)=O)[C@H](C[C@H](N=[N+]=[N-])C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36N4O4Si/c1-11-14(21-13(2)24)16(27-28(9,10)19(6,7)8)12-15(22-23-20)17(25)26-18(3,4)5/h11,14-16H,1,12H2,2-10H3,(H,21,24)/t14-,15-,16-/m0/s1
InChIKeyPBZOSXKSBJRFLN-JYJNAYRXSA-N
XLogP4.48
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate with MolForge

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Related Compounds

[(3S,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-1-en-3-yl]carbamic acid
CID 87421525
[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyhexa-1,5-dien-3-yl] ethyl carbonate
CID 53231197
tert-butyl N-[(2R,3R,4S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-2-yl]carbamate
CID 123156364
tert-butyl (2S,3S)-4-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(prop-2-enoxymethyl)butanoate
CID 87348682
dimethyl 2-[2-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]propanedioate
CID 11573263
(3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid
CID 102076473
tert-butyl N-[3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]carbamate
CID 156749640
tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate
CID 137302671
tert-butyl 2-acetamidobutanoate
CID 14390034
tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate
CID 89080770
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 15382070
methyl 2-azido-3-[tert-butyl(dimethyl)silyl]oxybut-3-enoate
CID 132540381

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate?
The IUPAC name of tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate (CID 14805099) is tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate.
What is the SMILES notation for tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate?
The canonical SMILES for tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate is C=C[C@H](NC(C)=O)[C@H](C[C@H](N=[N+]=[N-])C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate?
The InChIKey is PBZOSXKSBJRFLN-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H36N4O4Si/c1-11-14(21-13(2)24)16(27-28(9,10)19(6,7)8)12-15(22-23-20)17(25)26-18(3,4)5/h11,14-16H,1,12H2,2-10H3,(H,21,24)/t14-,15-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate?
tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate has a molecular weight of 412.61 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S,5S)-5-acetamido-2-azido-4-[tert-butyl(dimethyl)silyl]oxyhept-6-enoate is sourced from PubChem (CID 14805099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).