methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate

C26H41NO6Si — CID 11294799

IUPACmethyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate
SMILESC=CC(=O)N(Cc1ccc(OC)cc1)[C@](C(C)=O)(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C26H41NO6Si/c1-12-22(29)27(17-20-13-15-21(31-8)16-14-20)26(19(4)28,24(30)32-9)23(18(2)3)33-34(10,11)25(5,6)7/h12-16,18,23H,1,17H2,2-11H3/t23-,26-/m0/s1
InChIKeyGIRFSTQZAGNTOP-OZXSUGGESA-N
MW491.70 g/mol
LogP4.76
Rot. Bonds11

About methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate

methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate (PubChem CID 11294799) has the molecular formula C26H41NO6Si and a molecular weight of 491.70 g/mol. Its IUPAC name is methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate
PubChem CID11294799
Molecular FormulaC26H41NO6Si
Molecular Weight491.70 g/mol
Exact Mass491.27
IUPAC Namemethyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate
SMILESC=CC(=O)N(Cc1ccc(OC)cc1)[C@](C(C)=O)(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C26H41NO6Si/c1-12-22(29)27(17-20-13-15-21(31-8)16-14-20)26(19(4)28,24(30)32-9)23(18(2)3)33-34(10,11)25(5,6)7/h12-16,18,23H,1,17H2,2-11H3/t23-,26-/m0/s1
InChIKeyGIRFSTQZAGNTOP-OZXSUGGESA-N
XLogP4.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate?
The IUPAC name of methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate (CID 11294799) is methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate is C=CC(=O)N(Cc1ccc(OC)cc1)[C@](C(C)=O)(C(=O)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate?
The InChIKey is GIRFSTQZAGNTOP-OZXSUGGESA-N. The full InChI is InChI=1S/C26H41NO6Si/c1-12-22(29)27(17-20-13-15-21(31-8)16-14-20)26(19(4)28,24(30)32-9)23(18(2)3)33-34(10,11)25(5,6)7/h12-16,18,23H,1,17H2,2-11H3/t23-,26-/m0/s1.
What are the key properties of methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate?
methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate has a molecular weight of 491.70 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-4-methylpentanoate is sourced from PubChem (CID 11294799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).