methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate

C24H24FNO3 — CID 101112778

IUPACmethyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@@H]([C@@H](O)c1ccccc1F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H24FNO3/c1-29-24(28)22(23(27)20-14-8-9-15-21(20)25)26(16-18-10-4-2-5-11-18)17-19-12-6-3-7-13-19/h2-15,22-23,27H,16-17H2,1H3/t22-,23+/m1/s1
InChIKeyMFHFWKRYPWYPDP-PKTZIBPZSA-N
MW393.46 g/mol
LogP4.10
Rot. Bonds8

About methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate

methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate (PubChem CID 101112778) has the molecular formula C24H24FNO3 and a molecular weight of 393.46 g/mol. Its IUPAC name is methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate
PubChem CID101112778
Molecular FormulaC24H24FNO3
Molecular Weight393.46 g/mol
Exact Mass393.17
IUPAC Namemethyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@@H]([C@@H](O)c1ccccc1F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H24FNO3/c1-29-24(28)22(23(27)20-14-8-9-15-21(20)25)26(16-18-10-4-2-5-11-18)17-19-12-6-3-7-13-19/h2-15,22-23,27H,16-17H2,1H3/t22-,23+/m1/s1
InChIKeyMFHFWKRYPWYPDP-PKTZIBPZSA-N
XLogP4.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
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2-[benzyl(methoxy)amino]-1-(2-fluorophenyl)ethanol
CID 110019651
methyl (2R)-2-[benzyl-[(E)-3-phenylprop-2-enyl]amino]-3-methylbutanoate
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methyl 2-(2-fluorophenyl)-3-hydroxypropanoate
CID 117244488
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate
CID 102288972
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate?
The IUPAC name of methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate (CID 101112778) is methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate?
The canonical SMILES for methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate is COC(=O)[C@@H]([C@@H](O)c1ccccc1F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate?
The InChIKey is MFHFWKRYPWYPDP-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H24FNO3/c1-29-24(28)22(23(27)20-14-8-9-15-21(20)25)26(16-18-10-4-2-5-11-18)17-19-12-6-3-7-13-19/h2-15,22-23,27H,16-17H2,1H3/t22-,23+/m1/s1.
What are the key properties of methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate?
methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate has a molecular weight of 393.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(dibenzylamino)-3-(2-fluorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 101112778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).