(2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid

C23H38FNO5Si — CID 68948646

IUPAC(2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid
SMILESCC(C)[Si](O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1F)(C(C)C)C(C)C
InChIInChI=1S/C23H38FNO5Si/c1-14(2)31(15(3)4,16(5)6)30-20(21(26)27)19(17-12-10-11-13-18(17)24)25-22(28)29-23(7,8)9/h10-16,19-20H,1-9H3,(H,25,28)(H,26,27)/t19-,20+/m0/s1
InChIKeySQFQCZGSRGQSFU-VQTJNVASSA-N
MW455.64 g/mol
LogP6.04
Rot. Bonds9

About (2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid

(2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid (PubChem CID 68948646) has the molecular formula C23H38FNO5Si and a molecular weight of 455.64 g/mol. Its IUPAC name is (2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid
PubChem CID68948646
Molecular FormulaC23H38FNO5Si
Molecular Weight455.64 g/mol
Exact Mass455.25
IUPAC Name(2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid
SMILESCC(C)[Si](O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1F)(C(C)C)C(C)C
InChIInChI=1S/C23H38FNO5Si/c1-14(2)31(15(3)4,16(5)6)30-20(21(26)27)19(17-12-10-11-13-18(17)24)25-22(28)29-23(7,8)9/h10-16,19-20H,1-9H3,(H,25,28)(H,26,27)/t19-,20+/m0/s1
InChIKeySQFQCZGSRGQSFU-VQTJNVASSA-N
XLogP6.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 56.04
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 (2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid?
The IUPAC name of (2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid (CID 68948646) is (2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid.
What is the SMILES notation for (2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid?
The canonical SMILES for (2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid is CC(C)[Si](O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1F)(C(C)C)C(C)C.
What is the InChIKey of (2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid?
The InChIKey is SQFQCZGSRGQSFU-VQTJNVASSA-N. The full InChI is InChI=1S/C23H38FNO5Si/c1-14(2)31(15(3)4,16(5)6)30-20(21(26)27)19(17-12-10-11-13-18(17)24)25-22(28)29-23(7,8)9/h10-16,19-20H,1-9H3,(H,25,28)(H,26,27)/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid?
(2R,3S)-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid has a molecular weight of 455.64 g/mol, XLogP of 6.04, 9 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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoic acid is sourced from PubChem (CID 68948646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).