(dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate

C29H26FNO2 — CID 87119000

IUPAC(dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
SMILESC[C@H](C(=O)ON(Cc1ccccc1)Cc1ccccc1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C29H26FNO2/c1-22(26-17-18-27(28(30)19-26)25-15-9-4-10-16-25)29(32)33-31(20-23-11-5-2-6-12-23)21-24-13-7-3-8-14-24/h2-19,22H,20-21H2,1H3/t22-/m0/s1
InChIKeyCRYWEGMTOQHRIQ-QFIPXVFZSA-N
MW439.53 g/mol
LogP6.76
Rot. Bonds8

About (dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate

(dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 87119000) has the molecular formula C29H26FNO2 and a molecular weight of 439.53 g/mol. Its IUPAC name is (dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name(dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID87119000
Molecular FormulaC29H26FNO2
Molecular Weight439.53 g/mol
Exact Mass439.19
IUPAC Name(dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
SMILESC[C@H](C(=O)ON(Cc1ccccc1)Cc1ccccc1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C29H26FNO2/c1-22(26-17-18-27(28(30)19-26)25-15-9-4-10-16-25)29(32)33-31(20-23-11-5-2-6-12-23)21-24-13-7-3-8-14-24/h2-19,22H,20-21H2,1H3/t22-/m0/s1
InChIKeyCRYWEGMTOQHRIQ-QFIPXVFZSA-N
XLogP6.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566
2-(3-fluoro-4-phenylphenyl)-N-(2-methoxyethyl)-N-methylpropanamide
CID 69403433
(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane
CID 160716259

Frequently Asked Questions

What is the IUPAC name of (dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of (dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate (CID 87119000) is (dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for (dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for (dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate is C[C@H](C(=O)ON(Cc1ccccc1)Cc1ccccc1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of (dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is CRYWEGMTOQHRIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26FNO2/c1-22(26-17-18-27(28(30)19-26)25-15-9-4-10-16-25)29(32)33-31(20-23-11-5-2-6-12-23)21-24-13-7-3-8-14-24/h2-19,22H,20-21H2,1H3/t22-/m0/s1.
What are the key properties of (dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate?
(dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 439.53 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 87119000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).