(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid

C26H37NO4Si — CID 59127826

IUPAC(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid
SMILESCCCCCCC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C26H37NO4Si/c1-5-6-7-14-19-24(28)27-23(25(29)30)20-31-32(26(2,3)4,21-15-10-8-11-16-21)22-17-12-9-13-18-22/h8-13,15-18,23H,5-7,14,19-20H2,1-4H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyWXQHHFGFNZTRQK-QHCPKHFHSA-N
MW455.67 g/mol
LogP4.10
Rot. Bonds12

About (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid

(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid (PubChem CID 59127826) has the molecular formula C26H37NO4Si and a molecular weight of 455.67 g/mol. Its IUPAC name is (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid
PubChem CID59127826
Molecular FormulaC26H37NO4Si
Molecular Weight455.67 g/mol
Exact Mass455.25
IUPAC Name(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid
SMILESCCCCCCC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C26H37NO4Si/c1-5-6-7-14-19-24(28)27-23(25(29)30)20-31-32(26(2,3)4,21-15-10-8-11-16-21)22-17-12-9-13-18-22/h8-13,15-18,23H,5-7,14,19-20H2,1-4H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyWXQHHFGFNZTRQK-QHCPKHFHSA-N
XLogP4.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.67
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid (CID 59127826) is (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid is CCCCCCC(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid?
The InChIKey is WXQHHFGFNZTRQK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H37NO4Si/c1-5-6-7-14-19-24(28)27-23(25(29)30)20-31-32(26(2,3)4,21-15-10-8-11-16-21)22-17-12-9-13-18-22/h8-13,15-18,23H,5-7,14,19-20H2,1-4H3,(H,27,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid?
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid has a molecular weight of 455.67 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(heptanoylamino)propanoic acid is sourced from PubChem (CID 59127826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).