(2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid

C13H18FNO2 — CID 122038156

IUPAC(2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid
SMILESCC(CCc1ccc(F)cc1)N[C@H](C)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-9(15-10(2)13(16)17)3-4-11-5-7-12(14)8-6-11/h5-10,15H,3-4H2,1-2H3,(H,16,17)/t9?,10-/m1/s1
InChIKeyXFUXKTGXHHNVPH-QVDQXJPCSA-N
MW239.29 g/mol
LogP2.21
Rot. Bonds6

About (2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid

(2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid (PubChem CID 122038156) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is (2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid
PubChem CID122038156
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name(2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid
SMILESCC(CCc1ccc(F)cc1)N[C@H](C)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-9(15-10(2)13(16)17)3-4-11-5-7-12(14)8-6-11/h5-10,15H,3-4H2,1-2H3,(H,16,17)/t9?,10-/m1/s1
InChIKeyXFUXKTGXHHNVPH-QVDQXJPCSA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
(2R)-4-(4-fluorophenyl)-N-methylbutan-2-amine
CID 42077676
4-[2-(4-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220862
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
CID 115186267
2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid
CID 62997070
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
1-[(4-fluorophenyl)methyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 38204563
3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid
CID 21277688

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid?
The IUPAC name of (2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid (CID 122038156) is (2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid?
The canonical SMILES for (2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid is CC(CCc1ccc(F)cc1)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid?
The InChIKey is XFUXKTGXHHNVPH-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(15-10(2)13(16)17)3-4-11-5-7-12(14)8-6-11/h5-10,15H,3-4H2,1-2H3,(H,16,17)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid?
(2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid is sourced from PubChem (CID 122038156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).