(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid

C13H16FNO3 — CID 119244525

IUPAC(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
SMILESCC(CC(=O)N[C@H](C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-8(10-3-5-11(14)6-4-10)7-12(16)15-9(2)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)/t8?,9-/m1/s1
InChIKeyYFIMDPSCUKVJSQ-YGPZHTELSA-N
MW253.27 g/mol
LogP1.91
Rot. Bonds5

About (2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid

(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid (PubChem CID 119244525) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
PubChem CID119244525
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
SMILESCC(CC(=O)N[C@H](C)C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-8(10-3-5-11(14)6-4-10)7-12(16)15-9(2)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)/t8?,9-/m1/s1
InChIKeyYFIMDPSCUKVJSQ-YGPZHTELSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-(4-ethylphenyl)butanoylamino]propanoic acid
CID 119942975
2-[3-(4-ethylphenyl)butanoylamino]propanoic acid
CID 119349149
2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
CID 120523631
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-phenylbutanamide
CID 46828416
(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119366490
3-(4-fluorophenyl)-N-(3-hydroxypropyl)butanamide
CID 110901174
2-[3-(2-fluorophenyl)butanoylamino]propanoic acid
CID 119225742
(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]propanoic acid
CID 92918438
(3S)-N-(4-fluorophenyl)-3-phenylbutanamide
CID 1122411
2-[2-(4-fluorophenyl)butanoylamino]propanoic acid
CID 120523636
4-[[(3R)-3-(4-fluorophenyl)butanoyl]amino]butanoic acid
CID 99849251
(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 129415123

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid (CID 119244525) is (2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid is CC(CC(=O)N[C@H](C)C(=O)O)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid?
The InChIKey is YFIMDPSCUKVJSQ-YGPZHTELSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(10-3-5-11(14)6-4-10)7-12(16)15-9(2)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)/t8?,9-/m1/s1.
What are the key properties of (2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid?
(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid is sourced from PubChem (CID 119244525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).