(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid

C9H11FN2O2 — CID 130744383

IUPAC(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid
SMILESNc1cc(F)cc([C@@H](N)CC(=O)O)c1
InChIInChI=1S/C9H11FN2O2/c10-6-1-5(2-7(11)3-6)8(12)4-9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m0/s1
InChIKeyJMNIOARMGYWVOK-QMMMGPOBSA-N
MW198.20 g/mol
LogP0.88
Rot. Bonds3

About (3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid

(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid (PubChem CID 130744383) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid
PubChem CID130744383
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid
SMILESNc1cc(F)cc([C@@H](N)CC(=O)O)c1
InChIInChI=1S/C9H11FN2O2/c10-6-1-5(2-7(11)3-6)8(12)4-9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m0/s1
InChIKeyJMNIOARMGYWVOK-QMMMGPOBSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid (CID 130744383) is (3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid is Nc1cc(F)cc([C@@H](N)CC(=O)O)c1.
What is the InChIKey of (3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid?
The InChIKey is JMNIOARMGYWVOK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11FN2O2/c10-6-1-5(2-7(11)3-6)8(12)4-9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid?
(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid has a molecular weight of 198.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid is sourced from PubChem (CID 130744383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).