[(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate

C31H44N4O8Si — CID 11456371

IUPAC[(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate
SMILESCOCO[C@H](COC(=O)c1ccccc1)[C@H](N=[N+]=[N-])C(=O)N(C)[C@H](c1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C31H44N4O8Si/c1-22(36)43-26(20-42-44(7,8)31(2,3)4)28(23-15-11-9-12-16-23)35(5)29(37)27(33-34-32)25(41-21-39-6)19-40-30(38)24-17-13-10-14-18-24/h9-18,25-28H,19-21H2,1-8H3/t25-,26+,27+,28-/m1/s1
InChIKeyRHEHTMLRIUPUDL-WXIAYYLYSA-N
MW628.80 g/mol
LogP5.66
Rot. Bonds16

About [(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate

[(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate (PubChem CID 11456371) has the molecular formula C31H44N4O8Si and a molecular weight of 628.80 g/mol. Its IUPAC name is [(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate
PubChem CID11456371
Molecular FormulaC31H44N4O8Si
Molecular Weight628.80 g/mol
Exact Mass628.29
IUPAC Name[(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate
SMILESCOCO[C@H](COC(=O)c1ccccc1)[C@H](N=[N+]=[N-])C(=O)N(C)[C@H](c1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C31H44N4O8Si/c1-22(36)43-26(20-42-44(7,8)31(2,3)4)28(23-15-11-9-12-16-23)35(5)29(37)27(33-34-32)25(41-21-39-6)19-40-30(38)24-17-13-10-14-18-24/h9-18,25-28H,19-21H2,1-8H3/t25-,26+,27+,28-/m1/s1
InChIKeyRHEHTMLRIUPUDL-WXIAYYLYSA-N
XLogP5.66
TPSA149.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate 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

[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-hydroxy-4-phenylmethoxyhexyl] benzoate
CID 11627997
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[benzhydryl(methyl)amino]-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl] acetate
CID 10371107
[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
[(2R,3S,4R)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)-2-methylsulfonyloxypentan-3-yl] acetate
CID 10983934
(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-3,4-bis(methoxymethoxy)pentan-2-one
CID 10948163
[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
CID 139024478
(2-azido-3-hydroxypropyl) benzoate
CID 59511065
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate?
The IUPAC name of [(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate (CID 11456371) is [(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate.
What is the SMILES notation for [(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate?
The canonical SMILES for [(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate is COCO[C@H](COC(=O)c1ccccc1)[C@H](N=[N+]=[N-])C(=O)N(C)[C@H](c1ccccc1)[C@H](CO[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate?
The InChIKey is RHEHTMLRIUPUDL-WXIAYYLYSA-N. The full InChI is InChI=1S/C31H44N4O8Si/c1-22(36)43-26(20-42-44(7,8)31(2,3)4)28(23-15-11-9-12-16-23)35(5)29(37)27(33-34-32)25(41-21-39-6)19-40-30(38)24-17-13-10-14-18-24/h9-18,25-28H,19-21H2,1-8H3/t25-,26+,27+,28-/m1/s1.
What are the key properties of [(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate?
[(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate has a molecular weight of 628.80 g/mol, XLogP of 5.66, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[[(1R,2R)-2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropyl]-methylamino]-3-azido-2-(methoxymethoxy)-4-oxobutyl] benzoate is sourced from PubChem (CID 11456371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).