methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate

C16H14F3NO2 — CID 87607522

IUPACmethyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1c(F)cc(-c2ccccc2)c(F)c1F
InChIInChI=1S/C16H14F3NO2/c1-22-16(21)13(20)8-11-12(17)7-10(14(18)15(11)19)9-5-3-2-4-6-9/h2-7,13H,8,20H2,1H3/t13-/m0/s1
InChIKeyPCRWMWBOZKRAJE-ZDUSSCGKSA-N
MW309.29 g/mol
LogP2.81
Rot. Bonds4

About methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate

methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate (PubChem CID 87607522) has the molecular formula C16H14F3NO2 and a molecular weight of 309.29 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate
PubChem CID87607522
Molecular FormulaC16H14F3NO2
Molecular Weight309.29 g/mol
Exact Mass309.10
IUPAC Namemethyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1c(F)cc(-c2ccccc2)c(F)c1F
InChIInChI=1S/C16H14F3NO2/c1-22-16(21)13(20)8-11-12(17)7-10(14(18)15(11)19)9-5-3-2-4-6-9/h2-7,13H,8,20H2,1H3/t13-/m0/s1
InChIKeyPCRWMWBOZKRAJE-ZDUSSCGKSA-N
XLogP2.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 101254034
methyl 2-amino-3-(2-fluoro-6-phenoxyphenyl)propanoate
CID 170883557
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl 2-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 83810004
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-amino-3-(3,4-difluoro-5-phenylphenyl)propanoic acid
CID 117443881
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
methyl 2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoate
CID 170883567
methyl 2-amino-3-(2-methyl-4-phenylphenyl)propanoate
CID 174643019
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid
CID 171238392

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate (CID 87607522) is methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate is COC(=O)[C@@H](N)Cc1c(F)cc(-c2ccccc2)c(F)c1F.
What is the InChIKey of methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate?
The InChIKey is PCRWMWBOZKRAJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14F3NO2/c1-22-16(21)13(20)8-11-12(17)7-10(14(18)15(11)19)9-5-3-2-4-6-9/h2-7,13H,8,20H2,1H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate?
methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate has a molecular weight of 309.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2,3,6-trifluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 87607522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).