(2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid

C13H18FNO2 — CID 68571701

IUPAC(2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid
SMILESCC(C)(CCc1ccc(F)cc1)[C@H](N)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-13(2,11(15)12(16)17)8-7-9-3-5-10(14)6-4-9/h3-6,11H,7-8,15H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyPBNQTKWLNCTGGO-LLVKDONJSA-N
MW239.29 g/mol
LogP2.20
Rot. Bonds5

About (2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid

(2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid (PubChem CID 68571701) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is (2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid
PubChem CID68571701
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name(2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid
SMILESCC(C)(CCc1ccc(F)cc1)[C@H](N)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-13(2,11(15)12(16)17)8-7-9-3-5-10(14)6-4-9/h3-6,11H,7-8,15H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyPBNQTKWLNCTGGO-LLVKDONJSA-N
XLogP2.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(4S)-4-amino-2-[2-[4-(3-fluoropropyl)phenyl]ethyl]-2-methylpentanedioic acid
CID 70957055
2-amino-2-[4-(3-hydroxy-3-methylbutyl)phenyl]acetic acid
CID 117115063
(3S,5R)-3-amino-7-(4-fluorophenyl)-2,5-dimethylheptanoic acid
CID 150576041
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
(2R)-2-amino-3-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 118878667
1-fluoro-4-[2-[(4-fluorophenyl)methyl]-2-methyl-4-phenylbutyl]benzene
CID 46185525
5-(4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)pentan-1-amine
CID 65305104
2-chloro-N-[4-(4-fluorophenyl)-2-methylbutan-2-yl]acetamide
CID 94692059
2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid
CID 79419187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid?
The IUPAC name of (2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid (CID 68571701) is (2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid is CC(C)(CCc1ccc(F)cc1)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid?
The InChIKey is PBNQTKWLNCTGGO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(2,11(15)12(16)17)8-7-9-3-5-10(14)6-4-9/h3-6,11H,7-8,15H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid?
(2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(4-fluorophenyl)-3,3-dimethylpentanoic acid is sourced from PubChem (CID 68571701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).