(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid

C18H28FNO5Si — CID 11463290

IUPAC(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CF)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H28FNO5Si/c1-18(2,3)26(4,5)25-14(11-19)15(16(21)22)20-17(23)24-12-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3,(H,20,23)(H,21,22)/t14-,15+/m1/s1
InChIKeyJNRKKCYDHFUGBB-CABCVRRESA-N
MW385.51 g/mol
LogP3.73
Rot. Bonds8

About (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid

(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 11463290) has the molecular formula C18H28FNO5Si and a molecular weight of 385.51 g/mol. Its IUPAC name is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID11463290
Molecular FormulaC18H28FNO5Si
Molecular Weight385.51 g/mol
Exact Mass385.17
IUPAC Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CF)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H28FNO5Si/c1-18(2,3)26(4,5)25-14(11-19)15(16(21)22)20-17(23)24-12-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3,(H,20,23)(H,21,22)/t14-,15+/m1/s1
InChIKeyJNRKKCYDHFUGBB-CABCVRRESA-N
XLogP3.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid (CID 11463290) is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid is CC(C)(C)[Si](C)(C)O[C@H](CF)[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is JNRKKCYDHFUGBB-CABCVRRESA-N. The full InChI is InChI=1S/C18H28FNO5Si/c1-18(2,3)26(4,5)25-14(11-19)15(16(21)22)20-17(23)24-12-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3,(H,20,23)(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 385.51 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 11463290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).