(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid

C18H18FNO3 — CID 99849385

IUPAC(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H18FNO3/c1-12(18(22)23)17(14-5-3-2-4-6-14)20-16(21)11-13-7-9-15(19)10-8-13/h2-10,12,17H,11H2,1H3,(H,20,21)(H,22,23)/t12-,17-/m1/s1
InChIKeyGQPRIOKDWNRGKA-SJKOYZFVSA-N
MW315.34 g/mol
LogP2.95
Rot. Bonds6

About (2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid

(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 99849385) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is (2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID99849385
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H18FNO3/c1-12(18(22)23)17(14-5-3-2-4-6-14)20-16(21)11-13-7-9-15(19)10-8-13/h2-10,12,17H,11H2,1H3,(H,20,21)(H,22,23)/t12-,17-/m1/s1
InChIKeyGQPRIOKDWNRGKA-SJKOYZFVSA-N
XLogP2.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(2-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75513395
2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 86782511
(2R,3S)-2-methyl-3-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 99851556
2-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 92738396
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-phenylacetamide
CID 2713141
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 18200777
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
N-[(1R)-2-methyl-1-phenylpropyl]-2-(4-phenylphenyl)acetamide
CID 2215611
3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218761
2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid (CID 99849385) is (2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid is C[C@@H](C(=O)O)[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is GQPRIOKDWNRGKA-SJKOYZFVSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12(18(22)23)17(14-5-3-2-4-6-14)20-16(21)11-13-7-9-15(19)10-8-13/h2-10,12,17H,11H2,1H3,(H,20,21)(H,22,23)/t12-,17-/m1/s1.
What are the key properties of (2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid?
(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 315.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 99849385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).