(2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid

C9H11FN2O2 — CID 55270399

IUPAC(2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid
SMILESNc1c(F)cccc1C[C@H](N)C(=O)O
InChIInChI=1S/C9H11FN2O2/c10-6-3-1-2-5(8(6)12)4-7(11)9(13)14/h1-3,7H,4,11-12H2,(H,13,14)/t7-/m0/s1
InChIKeyYAWBEOYWQYKLPK-ZETCQYMHSA-N
MW198.20 g/mol
LogP0.36
Rot. Bonds3

About (2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid

(2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid (PubChem CID 55270399) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid
PubChem CID55270399
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name(2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid
SMILESNc1c(F)cccc1C[C@H](N)C(=O)O
InChIInChI=1S/C9H11FN2O2/c10-6-3-1-2-5(8(6)12)4-7(11)9(13)14/h1-3,7H,4,11-12H2,(H,13,14)/t7-/m0/s1
InChIKeyYAWBEOYWQYKLPK-ZETCQYMHSA-N
XLogP0.36
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515
(2R)-2-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 130643080
(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid
CID 130612428
1-(2-amino-3-fluorophenyl)propan-2-one
CID 59383493
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
2-amino-3-(2,3-dibromophenyl)propanoic acid
CID 22326254
2-amino-3-[2-amino-3-(2-sulfanylpropanoylamino)phenyl]propanoic acid
CID 44547117

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid (CID 55270399) is (2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid is Nc1c(F)cccc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid?
The InChIKey is YAWBEOYWQYKLPK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11FN2O2/c10-6-3-1-2-5(8(6)12)4-7(11)9(13)14/h1-3,7H,4,11-12H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid?
(2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid has a molecular weight of 198.20 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 55270399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).