(2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid

C22H36FNO5Si — CID 68942065

IUPAC(2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid
SMILESCC(C)OC(=O)N[C@@H](c1ccccc1F)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C22H36FNO5Si/c1-13(2)28-22(27)24-19(17-11-9-10-12-18(17)23)20(21(25)26)29-30(14(3)4,15(5)6)16(7)8/h9-16,19-20H,1-8H3,(H,24,27)(H,25,26)/t19-,20+/m0/s1
InChIKeyKDOXXMZUTFEHJP-VQTJNVASSA-N
MW441.62 g/mol
LogP5.65
Rot. Bonds10

About (2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid

(2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid (PubChem CID 68942065) has the molecular formula C22H36FNO5Si and a molecular weight of 441.62 g/mol. Its IUPAC name is (2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid
PubChem CID68942065
Molecular FormulaC22H36FNO5Si
Molecular Weight441.62 g/mol
Exact Mass441.23
IUPAC Name(2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid
SMILESCC(C)OC(=O)N[C@@H](c1ccccc1F)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C22H36FNO5Si/c1-13(2)28-22(27)24-19(17-11-9-10-12-18(17)23)20(21(25)26)29-30(14(3)4,15(5)6)16(7)8/h9-16,19-20H,1-8H3,(H,24,27)(H,25,26)/t19-,20+/m0/s1
InChIKeyKDOXXMZUTFEHJP-VQTJNVASSA-N
XLogP5.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid?
The IUPAC name of (2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid (CID 68942065) is (2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid.
What is the SMILES notation for (2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid?
The canonical SMILES for (2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid is CC(C)OC(=O)N[C@@H](c1ccccc1F)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid?
The InChIKey is KDOXXMZUTFEHJP-VQTJNVASSA-N. The full InChI is InChI=1S/C22H36FNO5Si/c1-13(2)28-22(27)24-19(17-11-9-10-12-18(17)23)20(21(25)26)29-30(14(3)4,15(5)6)16(7)8/h9-16,19-20H,1-8H3,(H,24,27)(H,25,26)/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid?
(2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid has a molecular weight of 441.62 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-fluorophenyl)-3-(propan-2-yloxycarbonylamino)-2-tri(propan-2-yl)silyloxypropanoic acid is sourced from PubChem (CID 68942065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).