2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid

C20H22FNO3 — CID 119234004

IUPAC2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(Cc1ccccc1F)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22FNO3/c1-14(11-16-9-5-6-10-18(16)21)19(23)22-13-17(20(24)25)12-15-7-3-2-4-8-15/h2-10,14,17H,11-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyIOBLOOVTUACAKF-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.06
Rot. Bonds8

About 2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid

2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid (PubChem CID 119234004) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
PubChem CID119234004
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(Cc1ccccc1F)C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H22FNO3/c1-14(11-16-9-5-6-10-18(16)21)19(23)22-13-17(20(24)25)12-15-7-3-2-4-8-15/h2-10,14,17H,11-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyIOBLOOVTUACAKF-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 77272112
3-(2-fluorophenyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-methylpropanamide
CID 111437226
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 95773647
(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
CID 97234377
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768
2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
CID 119233396
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298783
2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid (CID 119234004) is 2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid is CC(Cc1ccccc1F)C(=O)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is IOBLOOVTUACAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-14(11-16-9-5-6-10-18(16)21)19(23)22-13-17(20(24)25)12-15-7-3-2-4-8-15/h2-10,14,17H,11-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid?
2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 343.40 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 119234004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).