2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid

C12H14FNO3 — CID 139761014

IUPAC2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)C(F)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-8(15)11(13)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7H2,1H3,(H,16,17)
InChIKeyVDLMBQOEAMVKAU-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.16
Rot. Bonds6

About 2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid

2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid (PubChem CID 139761014) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid
PubChem CID139761014
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)C(F)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-8(15)11(13)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7H2,1H3,(H,16,17)
InChIKeyVDLMBQOEAMVKAU-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
4-phenyl-3-(propan-2-ylamino)butan-2-one
CID 70861982
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
(3S)-3-hydrazinyl-4-phenylbutan-2-one
CID 118951823
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2R)-2-[(1-methoxy-3-phenylpropan-2-yl)amino]-3-phenylpropanoic acid
CID 122037947

Frequently Asked Questions

What is the IUPAC name of 2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid (CID 139761014) is 2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid is CC(=O)C(F)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid?
The InChIKey is VDLMBQOEAMVKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8(15)11(13)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,10-11,14H,7H2,1H3,(H,16,17).
What are the key properties of 2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid?
2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 139761014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).