(2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate

C17H18FNO2 — CID 104983552

IUPAC(2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate
SMILESN[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1F
InChIInChI=1S/C17H18FNO2/c18-15-9-5-4-8-14(15)12-21-17(20)16(19)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12,19H2/t16-/m0/s1
InChIKeyRDCIRVBDBHGOCG-INIZCTEOSA-N
MW287.33 g/mol
LogP2.83
Rot. Bonds6

About (2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate

(2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate (PubChem CID 104983552) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is (2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate
PubChem CID104983552
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name(2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate
SMILESN[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1F
InChIInChI=1S/C17H18FNO2/c18-15-9-5-4-8-14(15)12-21-17(20)16(19)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12,19H2/t16-/m0/s1
InChIKeyRDCIRVBDBHGOCG-INIZCTEOSA-N
XLogP2.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)methyl (2S)-2-aminopentanoate
CID 107565767
(2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909728
2-amino-N-[(2-fluorophenyl)methyl]-4-phenylbutanamide
CID 114924929
4-[(2-fluorophenyl)methoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 150795709
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
(3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate
CID 104983564
(2-fluorophenyl)methyl 4-amino-2-hydroxybutanoate
CID 107837622
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
2-amino-4-phenyl-N-phenylmethoxybutanamide
CID 76637297
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
(2-fluorophenyl)methyl 3-amino-3-phenylpropanoate
CID 63933223

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate?
The IUPAC name of (2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate (CID 104983552) is (2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate.
What is the SMILES notation for (2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate?
The canonical SMILES for (2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate is N[C@@H](CCc1ccccc1)C(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate?
The InChIKey is RDCIRVBDBHGOCG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18FNO2/c18-15-9-5-4-8-14(15)12-21-17(20)16(19)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12,19H2/t16-/m0/s1.
What are the key properties of (2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate?
(2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate has a molecular weight of 287.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate is sourced from PubChem (CID 104983552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).