(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid

C19H20FNO3 — CID 119366490

IUPAC(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
SMILESCC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3/c1-13(15-7-9-16(20)10-8-15)11-18(22)21-17(19(23)24)12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,21,22)(H,23,24)/t13?,17-/m0/s1
InChIKeyRCJYTAPIMIUEBG-RUINGEJQSA-N
MW329.37 g/mol
LogP3.13
Rot. Bonds7

About (2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid

(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid (PubChem CID 119366490) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is (2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
PubChem CID119366490
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
SMILESCC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3/c1-13(15-7-9-16(20)10-8-15)11-18(22)21-17(19(23)24)12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,21,22)(H,23,24)/t13?,17-/m0/s1
InChIKeyRCJYTAPIMIUEBG-RUINGEJQSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(4-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
CID 120546910
(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
CID 119244525
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-phenylbutanamide
CID 46828416
2-[3-(1,3-dioxoisoindol-2-yl)butanoylamino]-3-(4-fluorophenyl)propanoic acid
CID 53215778
2-(3-methylhexanoylamino)-3-phenylpropanoic acid
CID 119165826
2-[3-(3-fluorophenyl)butanoylamino]butanoic acid
CID 119223317
3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 119165660
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548
(3S)-N-(4-fluorophenyl)-3-phenylbutanamide
CID 1122411
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)-2-phenylacetyl]amino]propanoic acid
CID 155171058
(2R)-2-[[3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 119366986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid (CID 119366490) is (2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid is CC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid?
The InChIKey is RCJYTAPIMIUEBG-RUINGEJQSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-13(15-7-9-16(20)10-8-15)11-18(22)21-17(19(23)24)12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,21,22)(H,23,24)/t13?,17-/m0/s1.
What are the key properties of (2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid?
(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid has a molecular weight of 329.37 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).