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

C9H9F2NO2 — CID 172693012

IUPAC(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(F)c1)NF
InChIInChI=1S/C9H9F2NO2/c10-7-3-1-2-6(4-7)5-8(12-11)9(13)14/h1-4,8,12H,5H2,(H,13,14)/t8-/m0/s1
InChIKeyBXZXWLPRTMCSIQ-QMMMGPOBSA-N
MW201.17 g/mol
LogP1.30
Rot. Bonds4

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

(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid (PubChem CID 172693012) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is (2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
PubChem CID172693012
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(F)c1)NF
InChIInChI=1S/C9H9F2NO2/c10-7-3-1-2-6(4-7)5-8(12-11)9(13)14/h1-4,8,12H,5H2,(H,13,14)/t8-/m0/s1
InChIKeyBXZXWLPRTMCSIQ-QMMMGPOBSA-N
XLogP1.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
CID 174451213
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362053
2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 82364596
(3R)-4-(3-fluorophenyl)-3-hydrazinylbutan-2-one
CID 139542071

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid (CID 172693012) is (2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid is O=C(O)[C@H](Cc1cccc(F)c1)NF.
What is the InChIKey of (2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid?
The InChIKey is BXZXWLPRTMCSIQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9F2NO2/c10-7-3-1-2-6(4-7)5-8(12-11)9(13)14/h1-4,8,12H,5H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid?
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid has a molecular weight of 201.17 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 172693012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).