oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate

C16H23NO3 — CID 104983550

IUPACoxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate
SMILESN[C@@H](CCc1ccccc1)C(=O)OCC1CCOCC1
InChIInChI=1S/C16H23NO3/c17-15(7-6-13-4-2-1-3-5-13)16(18)20-12-14-8-10-19-11-9-14/h1-5,14-15H,6-12,17H2/t15-/m0/s1
InChIKeyZCDGRVDCAABESG-HNNXBMFYSA-N
MW277.36 g/mol
LogP1.92
Rot. Bonds6

About oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate

oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate (PubChem CID 104983550) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate.

Molecular Properties

Compound Nameoxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate
PubChem CID104983550
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameoxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate
SMILESN[C@@H](CCc1ccccc1)C(=O)OCC1CCOCC1
InChIInChI=1S/C16H23NO3/c17-15(7-6-13-4-2-1-3-5-13)16(18)20-12-14-8-10-19-11-9-14/h1-5,14-15H,6-12,17H2/t15-/m0/s1
InChIKeyZCDGRVDCAABESG-HNNXBMFYSA-N
XLogP1.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate?
The IUPAC name of oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate (CID 104983550) is oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate.
What is the SMILES notation for oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate?
The canonical SMILES for oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate is N[C@@H](CCc1ccccc1)C(=O)OCC1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate?
The InChIKey is ZCDGRVDCAABESG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO3/c17-15(7-6-13-4-2-1-3-5-13)16(18)20-12-14-8-10-19-11-9-14/h1-5,14-15H,6-12,17H2/t15-/m0/s1.
What are the key properties of oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate?
oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate has a molecular weight of 277.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl (2S)-2-amino-4-phenylbutanoate is sourced from PubChem (CID 104983550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).