methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate

C23H39NO5Si — CID 91400934

IUPACmethyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(NCc1ccc(OC)cc1)(C(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C23H39NO5Si/c1-16(2)20(29-30(9,10)22(4,5)6)23(17(3)25,21(26)28-8)24-15-18-11-13-19(27-7)14-12-18/h11-14,16,20,24H,15H2,1-10H3/t20-,23?/m0/s1
InChIKeySEHAFAPFTKCXGG-AJZOCDQUSA-N
MW437.65 g/mol
LogP4.33
Rot. Bonds10

About methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate

methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate (PubChem CID 91400934) has the molecular formula C23H39NO5Si and a molecular weight of 437.65 g/mol. Its IUPAC name is methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate
PubChem CID91400934
Molecular FormulaC23H39NO5Si
Molecular Weight437.65 g/mol
Exact Mass437.26
IUPAC Namemethyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(NCc1ccc(OC)cc1)(C(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C23H39NO5Si/c1-16(2)20(29-30(9,10)22(4,5)6)23(17(3)25,21(26)28-8)24-15-18-11-13-19(27-7)14-12-18/h11-14,16,20,24H,15H2,1-10H3/t20-,23?/m0/s1
InChIKeySEHAFAPFTKCXGG-AJZOCDQUSA-N
XLogP4.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropyl-N-[(4-methoxyphenyl)methyl]ethanamine
CID 174144243
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-ol
CID 56647550
methyl (3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,2,4-trimethylheptanoate
CID 52951078
methyl (2R)-3-fluoro-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 100979816
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
2-[(4-methoxyphenyl)methylamino]-2-methylpropanamide
CID 61212921
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
methyl (2R)-3-cyano-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 100979814
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
methyl 2-hydroxy-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 104643690
N-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 3434751

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate (CID 91400934) is methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate is COC(=O)C(NCc1ccc(OC)cc1)(C(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate?
The InChIKey is SEHAFAPFTKCXGG-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H39NO5Si/c1-16(2)20(29-30(9,10)22(4,5)6)23(17(3)25,21(26)28-8)24-15-18-11-13-19(27-7)14-12-18/h11-14,16,20,24H,15H2,1-10H3/t20-,23?/m0/s1.
What are the key properties of methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate?
methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate has a molecular weight of 437.65 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 91400934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).