(2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid

C16H21F2NO3 — CID 142755540

IUPAC(2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid
SMILESO=C(O)[C@H](CC(F)(F)Cc1ccccc1)NC1CCOCC1
InChIInChI=1S/C16H21F2NO3/c17-16(18,10-12-4-2-1-3-5-12)11-14(15(20)21)19-13-6-8-22-9-7-13/h1-5,13-14,19H,6-11H2,(H,20,21)/t14-/m0/s1
InChIKeyMYAVTZMMTDWBRO-AWEZNQCLSA-N
MW313.34 g/mol
LogP2.48
Rot. Bonds7

About (2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid

(2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid (PubChem CID 142755540) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is (2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid
PubChem CID142755540
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name(2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid
SMILESO=C(O)[C@H](CC(F)(F)Cc1ccccc1)NC1CCOCC1
InChIInChI=1S/C16H21F2NO3/c17-16(18,10-12-4-2-1-3-5-12)11-14(15(20)21)19-13-6-8-22-9-7-13/h1-5,13-14,19H,6-11H2,(H,20,21)/t14-/m0/s1
InChIKeyMYAVTZMMTDWBRO-AWEZNQCLSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid?
The IUPAC name of (2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid (CID 142755540) is (2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid.
What is the SMILES notation for (2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid?
The canonical SMILES for (2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid is O=C(O)[C@H](CC(F)(F)Cc1ccccc1)NC1CCOCC1.
What is the InChIKey of (2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid?
The InChIKey is MYAVTZMMTDWBRO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21F2NO3/c17-16(18,10-12-4-2-1-3-5-12)11-14(15(20)21)19-13-6-8-22-9-7-13/h1-5,13-14,19H,6-11H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid?
(2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid has a molecular weight of 313.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-2-(oxan-4-ylamino)-5-phenylpentanoic acid is sourced from PubChem (CID 142755540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).