methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate

C24H31NO5Si — CID 135032985

IUPACmethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate
SMILESC=CC(O)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C24H31NO5Si/c1-6-21(26)22(27)25-20(23(28)29-5)17-30-31(24(2,3)4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h6-16,20-21,26H,1,17H2,2-5H3,(H,25,27)/t20-,21?/m0/s1
InChIKeyMXJLSPKVVRHBKS-BGERDNNASA-N
MW441.60 g/mol
LogP1.77
Rot. Bonds9

About methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate

methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate (PubChem CID 135032985) has the molecular formula C24H31NO5Si and a molecular weight of 441.60 g/mol. Its IUPAC name is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate
PubChem CID135032985
Molecular FormulaC24H31NO5Si
Molecular Weight441.60 g/mol
Exact Mass441.20
IUPAC Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate
SMILESC=CC(O)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C24H31NO5Si/c1-6-21(26)22(27)25-20(23(28)29-5)17-30-31(24(2,3)4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h6-16,20-21,26H,1,17H2,2-5H3,(H,25,27)/t20-,21?/m0/s1
InChIKeyMXJLSPKVVRHBKS-BGERDNNASA-N
XLogP1.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate?
The IUPAC name of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate (CID 135032985) is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate is C=CC(O)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate?
The InChIKey is MXJLSPKVVRHBKS-BGERDNNASA-N. The full InChI is InChI=1S/C24H31NO5Si/c1-6-21(26)22(27)25-20(23(28)29-5)17-30-31(24(2,3)4,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h6-16,20-21,26H,1,17H2,2-5H3,(H,25,27)/t20-,21?/m0/s1.
What are the key properties of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate?
methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate has a molecular weight of 441.60 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(2-hydroxybut-3-enoylamino)propanoate is sourced from PubChem (CID 135032985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).