methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate

C31H41NO4Si — CID 139256929

IUPACmethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H41NO4Si/c1-31(2,3)37(6,7)36-29(26-18-20-27(34-4)21-19-26)28(30(33)35-5)32(22-24-14-10-8-11-15-24)23-25-16-12-9-13-17-25/h8-21,28-29H,22-23H2,1-7H3/t28-,29-/m0/s1
InChIKeyBCDFXDUXROPECU-VMPREFPWSA-N
MW519.76 g/mol
LogP7.00
Rot. Bonds11

About methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate (PubChem CID 139256929) has the molecular formula C31H41NO4Si and a molecular weight of 519.76 g/mol. Its IUPAC name is methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate
PubChem CID139256929
Molecular FormulaC31H41NO4Si
Molecular Weight519.76 g/mol
Exact Mass519.28
IUPAC Namemethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H41NO4Si/c1-31(2,3)37(6,7)36-29(26-18-20-27(34-4)21-19-26)28(30(33)35-5)32(22-24-14-10-8-11-15-24)23-25-16-12-9-13-17-25/h8-21,28-29H,22-23H2,1-7H3/t28-,29-/m0/s1
InChIKeyBCDFXDUXROPECU-VMPREFPWSA-N
XLogP7.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate 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

Methyl 2-(dibenzylamino)-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 71489919
Ethyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 14824488
(2S,4S)-4-Benzyl-N-benzyloxycarbonyl-2-(4'-methoxyphenyl)-1,3-oxazolidin-5-one
CID 21967713
4-Methyl-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholin-2-one
CID 22949121
(3R)-4-methyl-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholin-2-one
CID 59875592
(2R,5R)-1-benzyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpyrrolidin-1-ium-1-carboxylate
CID 87114878
(1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
CID 122484641
(4S)-3-[(2S,3S)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102046796
(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-6-(4-methoxyphenyl)-5-methyl-1,3-oxazinane-2,4-dione
CID 102046800
methyl (2S,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)propanoate
CID 122377254
methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 139256917
Methyl 2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoate
CID 139256918

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate (CID 139256929) is methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate?
The InChIKey is BCDFXDUXROPECU-VMPREFPWSA-N. The full InChI is InChI=1S/C31H41NO4Si/c1-31(2,3)37(6,7)36-29(26-18-20-27(34-4)21-19-26)28(30(33)35-5)32(22-24-14-10-8-11-15-24)23-25-16-12-9-13-17-25/h8-21,28-29H,22-23H2,1-7H3/t28-,29-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate?
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate has a molecular weight of 519.76 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 139256929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).