[(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate

C22H29NO2 — CID 18666727

IUPAC[(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate
SMILESCC(=O)O[C@@H](CCCNCc1ccccc1)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C22H29NO2/c1-18(16-20-10-5-3-6-11-20)22(25-19(2)24)14-9-15-23-17-21-12-7-4-8-13-21/h3-8,10-13,18,22-23H,9,14-17H2,1-2H3/t18-,22-/m0/s1
InChIKeyFBPDELRQHJOHDU-AVRDEDQJSA-N
MW339.48 g/mol
LogP4.37
Rot. Bonds10

About [(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate

[(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate (PubChem CID 18666727) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is [(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate
PubChem CID18666727
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name[(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate
SMILESCC(=O)O[C@@H](CCCNCc1ccccc1)[C@@H](C)Cc1ccccc1
InChIInChI=1S/C22H29NO2/c1-18(16-20-10-5-3-6-11-20)22(25-19(2)24)14-9-15-23-17-21-12-7-4-8-13-21/h3-8,10-13,18,22-23H,9,14-17H2,1-2H3/t18-,22-/m0/s1
InChIKeyFBPDELRQHJOHDU-AVRDEDQJSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate?
The IUPAC name of [(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate (CID 18666727) is [(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate?
The canonical SMILES for [(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate is CC(=O)O[C@@H](CCCNCc1ccccc1)[C@@H](C)Cc1ccccc1.
What is the InChIKey of [(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate?
The InChIKey is FBPDELRQHJOHDU-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H29NO2/c1-18(16-20-10-5-3-6-11-20)22(25-19(2)24)14-9-15-23-17-21-12-7-4-8-13-21/h3-8,10-13,18,22-23H,9,14-17H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of [(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate?
[(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate has a molecular weight of 339.48 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-6-(benzylamino)-2-methyl-1-phenylhexan-3-yl] acetate is sourced from PubChem (CID 18666727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).