3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid

C18H31NO3Si — CID 70426612

IUPAC3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid
SMILESCC(O)C(C)C(NCc1ccccc1)C(C[Si](C)(C)C)C(=O)O
InChIInChI=1S/C18H31NO3Si/c1-13(14(2)20)17(16(18(21)22)12-23(3,4)5)19-11-15-9-7-6-8-10-15/h6-10,13-14,16-17,19-20H,11-12H2,1-5H3,(H,21,22)
InChIKeyDSQSJXJZEGKUJF-UHFFFAOYSA-N
MW337.54 g/mol
LogP3.20
Rot. Bonds9

About 3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid

3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid (PubChem CID 70426612) has the molecular formula C18H31NO3Si and a molecular weight of 337.54 g/mol. Its IUPAC name is 3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid.

Molecular Properties

Compound Name3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid
PubChem CID70426612
Molecular FormulaC18H31NO3Si
Molecular Weight337.54 g/mol
Exact Mass337.21
IUPAC Name3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid
SMILESCC(O)C(C)C(NCc1ccccc1)C(C[Si](C)(C)C)C(=O)O
InChIInChI=1S/C18H31NO3Si/c1-13(14(2)20)17(16(18(21)22)12-23(3,4)5)19-11-15-9-7-6-8-10-15/h6-10,13-14,16-17,19-20H,11-12H2,1-5H3,(H,21,22)
InChIKeyDSQSJXJZEGKUJF-UHFFFAOYSA-N
XLogP3.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid?
The IUPAC name of 3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid (CID 70426612) is 3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid.
What is the SMILES notation for 3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid?
The canonical SMILES for 3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid is CC(O)C(C)C(NCc1ccccc1)C(C[Si](C)(C)C)C(=O)O.
What is the InChIKey of 3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid?
The InChIKey is DSQSJXJZEGKUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3Si/c1-13(14(2)20)17(16(18(21)22)12-23(3,4)5)19-11-15-9-7-6-8-10-15/h6-10,13-14,16-17,19-20H,11-12H2,1-5H3,(H,21,22).
What are the key properties of 3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid?
3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid has a molecular weight of 337.54 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-5-hydroxy-4-methyl-2-(trimethylsilylmethyl)hexanoic acid is sourced from PubChem (CID 70426612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).