(2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid

C18H28FNO5Si — CID 71065496

IUPAC(2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)(C[C@H](CF)[C@H](NC(=O)OCc1ccccc1)C(=O)O)[Si](C)(C)O
InChIInChI=1S/C18H28FNO5Si/c1-18(2,26(3,4)24)10-14(11-19)15(16(21)22)20-17(23)25-12-13-8-6-5-7-9-13/h5-9,14-15,24H,10-12H2,1-4H3,(H,20,23)(H,21,22)/t14-,15+/m1/s1
InChIKeyDHJIUTZEQARKGQ-CABCVRRESA-N
MW385.51 g/mol
LogP3.32
Rot. Bonds9

About (2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid

(2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 71065496) has the molecular formula C18H28FNO5Si and a molecular weight of 385.51 g/mol. Its IUPAC name is (2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID71065496
Molecular FormulaC18H28FNO5Si
Molecular Weight385.51 g/mol
Exact Mass385.17
IUPAC Name(2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)(C[C@H](CF)[C@H](NC(=O)OCc1ccccc1)C(=O)O)[Si](C)(C)O
InChIInChI=1S/C18H28FNO5Si/c1-18(2,26(3,4)24)10-14(11-19)15(16(21)22)20-17(23)25-12-13-8-6-5-7-9-13/h5-9,14-15,24H,10-12H2,1-4H3,(H,20,23)(H,21,22)/t14-,15+/m1/s1
InChIKeyDHJIUTZEQARKGQ-CABCVRRESA-N
XLogP3.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.32
H-Bond Donors ≤ 53
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-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 71065496) is (2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid is CC(C)(C[C@H](CF)[C@H](NC(=O)OCc1ccccc1)C(=O)O)[Si](C)(C)O.
What is the InChIKey of (2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is DHJIUTZEQARKGQ-CABCVRRESA-N. The full InChI is InChI=1S/C18H28FNO5Si/c1-18(2,26(3,4)24)10-14(11-19)15(16(21)22)20-17(23)25-12-13-8-6-5-7-9-13/h5-9,14-15,24H,10-12H2,1-4H3,(H,20,23)(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid?
(2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 385.51 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(fluoromethyl)-5-[hydroxy(dimethyl)silyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 71065496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).