methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate

C17H18FNO3 — CID 134960113

IUPACmethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate
SMILESCOC(=O)[C@H](OCc1ccccc1)[C@@H](N)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO3/c1-21-17(20)16(22-11-12-5-3-2-4-6-12)15(19)13-7-9-14(18)10-8-13/h2-10,15-16H,11,19H2,1H3/t15-,16+/m0/s1
InChIKeyCKKKJZKLHAYYEV-JKSUJKDBSA-N
MW303.33 g/mol
LogP2.58
Rot. Bonds6

About methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate

methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate (PubChem CID 134960113) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate
PubChem CID134960113
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Namemethyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate
SMILESCOC(=O)[C@H](OCc1ccccc1)[C@@H](N)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO3/c1-21-17(20)16(22-11-12-5-3-2-4-6-12)15(19)13-7-9-14(18)10-8-13/h2-10,15-16H,11,19H2,1H3/t15-,16+/m0/s1
InChIKeyCKKKJZKLHAYYEV-JKSUJKDBSA-N
XLogP2.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl] acetate
CID 3230480
[2-(Cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl] acetate
CID 3230481
phenylalanine O-benzyl ester
CID 102533
L-Phenylalanine, phenylmethyl ester, hydrochloride (1:1)
CID 12636208
Benzyl 3-phenyl-L-alaninate hydrochloride
CID 11140855
3-Amino-2-hydroxy-4-phenyl-butyric acid benzyl ester
CID 44309803
Benzyl 3-phenyl-L-alaninate
CID 736312
methyl (2R,3R)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
CID 10809857
Phenylalanine pentafluorobenzyl ester
CID 129822190
tert-butyl N-[(1S,2R)-1-(4-fluorophenyl)-3-oxo-2-phenylmethoxypropyl]carbamate
CID 134960160
benzyl (2S)-2-(4-fluorophenyl)-2-(methylamino)acetate
CID 134970062
[(1R)-1-phenylethyl]azanium;(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139197141

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate?
The IUPAC name of methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate (CID 134960113) is methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate.
What is the SMILES notation for methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate?
The canonical SMILES for methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate is COC(=O)[C@H](OCc1ccccc1)[C@@H](N)c1ccc(F)cc1.
What is the InChIKey of methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate?
The InChIKey is CKKKJZKLHAYYEV-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-21-17(20)16(22-11-12-5-3-2-4-6-12)15(19)13-7-9-14(18)10-8-13/h2-10,15-16H,11,19H2,1H3/t15-,16+/m0/s1.
What are the key properties of methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate?
methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate has a molecular weight of 303.33 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate is sourced from PubChem (CID 134960113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).