methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate

C10H13FN2O2 — CID 171238427

IUPACmethyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(F)c(N)c1
InChIInChI=1S/C10H13FN2O2/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9H,5,12-13H2,1H3/t9-/m0/s1
InChIKeyWPTYJJCPKDSRLF-VIFPVBQESA-N
MW212.22 g/mol
LogP0.45
Rot. Bonds3

About methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate

methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate (PubChem CID 171238427) has the molecular formula C10H13FN2O2 and a molecular weight of 212.22 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
PubChem CID171238427
Molecular FormulaC10H13FN2O2
Molecular Weight212.22 g/mol
Exact Mass212.10
IUPAC Namemethyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(F)c(N)c1
InChIInChI=1S/C10H13FN2O2/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9H,5,12-13H2,1H3/t9-/m0/s1
InChIKeyWPTYJJCPKDSRLF-VIFPVBQESA-N
XLogP0.45
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride
CID 141024955
2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-fluorophenyl]acetic acid
CID 22669267
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171237983
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate (CID 171238427) is methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate is COC(=O)[C@@H](N)Cc1ccc(F)c(N)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate?
The InChIKey is WPTYJJCPKDSRLF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13FN2O2/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9H,5,12-13H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate?
methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate has a molecular weight of 212.22 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3-amino-4-fluorophenyl)propanoate is sourced from PubChem (CID 171238427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).