(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid

C23H39NO4Si — CID 69233032

IUPAC(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid
SMILESCCC(C(=O)O)=C(C)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-10-20(22(25)26)17(3)21(24-18-11-13-19(27-7)14-12-18)16(2)15-28-29(8,9)23(4,5)6/h11-14,16,21,24H,10,15H2,1-9H3,(H,25,26)/t16-,21-/m0/s1
InChIKeyXSPPUYRMBSMPHC-KKSFZXQISA-N
MW421.65 g/mol
LogP5.94
Rot. Bonds10

About (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid

(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid (PubChem CID 69233032) has the molecular formula C23H39NO4Si and a molecular weight of 421.65 g/mol. Its IUPAC name is (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid
PubChem CID69233032
Molecular FormulaC23H39NO4Si
Molecular Weight421.65 g/mol
Exact Mass421.26
IUPAC Name(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid
SMILESCCC(C(=O)O)=C(C)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-10-20(22(25)26)17(3)21(24-18-11-13-19(27-7)14-12-18)16(2)15-28-29(8,9)23(4,5)6/h11-14,16,21,24H,10,15H2,1-9H3,(H,25,26)/t16-,21-/m0/s1
InChIKeyXSPPUYRMBSMPHC-KKSFZXQISA-N
XLogP5.94
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.65
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
CID 14526006
tert-butyl-[(2S,3R,4E,7R)-3-methoxy-7-(4-methoxyphenoxy)-2,5-dimethylnona-4,8-dienoxy]-dimethylsilane
CID 11189745
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
tert-butyl (2S,3R)-3-formyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 101379387
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
2-(4-methoxyanilino)-3,5-dimethylhexanamide
CID 114200888

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid?
The IUPAC name of (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid (CID 69233032) is (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid?
The canonical SMILES for (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid is CCC(C(=O)O)=C(C)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid?
The InChIKey is XSPPUYRMBSMPHC-KKSFZXQISA-N. The full InChI is InChI=1S/C23H39NO4Si/c1-10-20(22(25)26)17(3)21(24-18-11-13-19(27-7)14-12-18)16(2)15-28-29(8,9)23(4,5)6/h11-14,16,21,24H,10,15H2,1-9H3,(H,25,26)/t16-,21-/m0/s1.
What are the key properties of (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid?
(4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid has a molecular weight of 421.65 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-(4-methoxyanilino)-3,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 69233032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).