2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid

C9H10F2N2O2 — CID 117115180

IUPAC2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid
SMILESNc1cc(CC(N)C(=O)O)cc(F)c1F
InChIInChI=1S/C9H10F2N2O2/c10-5-1-4(2-6(12)8(5)11)3-7(13)9(14)15/h1-2,7H,3,12-13H2,(H,14,15)
InChIKeyDBXPGSUBBSNOAY-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.50
Rot. Bonds3

About 2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid

2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid (PubChem CID 117115180) has the molecular formula C9H10F2N2O2 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid
PubChem CID117115180
Molecular FormulaC9H10F2N2O2
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid
SMILESNc1cc(CC(N)C(=O)O)cc(F)c1F
InChIInChI=1S/C9H10F2N2O2/c10-5-1-4(2-6(12)8(5)11)3-7(13)9(14)15/h1-2,7H,3,12-13H2,(H,14,15)
InChIKeyDBXPGSUBBSNOAY-UHFFFAOYSA-N
XLogP0.50
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.50
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

[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211
CID 86279563
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2-amino-3-(3,4-difluoro-5-phenylphenyl)propanoic acid
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(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid
CID 117115072
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid (CID 117115180) is 2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid is Nc1cc(CC(N)C(=O)O)cc(F)c1F.
What is the InChIKey of 2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid?
The InChIKey is DBXPGSUBBSNOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O2/c10-5-1-4(2-6(12)8(5)11)3-7(13)9(14)15/h1-2,7H,3,12-13H2,(H,14,15).
What are the key properties of 2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid?
2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid has a molecular weight of 216.19 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid is sourced from PubChem (CID 117115180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).