(2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid

C11H15FNO5P — CID 57039581

IUPAC(2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid
SMILESCC(F)(c1cccc(C[C@H](N)C(=O)O)c1)P(=O)(O)O
InChIInChI=1S/C11H15FNO5P/c1-11(12,19(16,17)18)8-4-2-3-7(5-8)6-9(13)10(14)15/h2-5,9H,6,13H2,1H3,(H,14,15)(H2,16,17,18)/t9-,11?/m0/s1
InChIKeyGVHQPEBVXRBZLK-FTNKSUMCSA-N
MW291.21 g/mol
LogP0.96
Rot. Bonds5

About (2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid

(2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid (PubChem CID 57039581) has the molecular formula C11H15FNO5P and a molecular weight of 291.21 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid
PubChem CID57039581
Molecular FormulaC11H15FNO5P
Molecular Weight291.21 g/mol
Exact Mass291.07
IUPAC Name(2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid
SMILESCC(F)(c1cccc(C[C@H](N)C(=O)O)c1)P(=O)(O)O
InChIInChI=1S/C11H15FNO5P/c1-11(12,19(16,17)18)8-4-2-3-7(5-8)6-9(13)10(14)15/h2-5,9H,6,13H2,1H3,(H,14,15)(H2,16,17,18)/t9-,11?/m0/s1
InChIKeyGVHQPEBVXRBZLK-FTNKSUMCSA-N
XLogP0.96
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[3-(1-phenyl-1-phosphonoethyl)phenyl]propanoic acid
CID 57029804
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid
CID 139521017
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 168721470
2-amino-3-[3-bromo-4-[difluoro(phosphono)methyl]phenyl]propanoic acid
CID 11667898
2-amino-3-[3-(diethylamino)phenyl]propanoic acid
CID 22603383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid (CID 57039581) is (2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid is CC(F)(c1cccc(C[C@H](N)C(=O)O)c1)P(=O)(O)O.
What is the InChIKey of (2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid?
The InChIKey is GVHQPEBVXRBZLK-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H15FNO5P/c1-11(12,19(16,17)18)8-4-2-3-7(5-8)6-9(13)10(14)15/h2-5,9H,6,13H2,1H3,(H,14,15)(H2,16,17,18)/t9-,11?/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid has a molecular weight of 291.21 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid is sourced from PubChem (CID 57039581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).