2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid

C14H18FNO3 — CID 119199718

IUPAC2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-4-14(3,13(18)19)16-12(17)9(2)10-6-5-7-11(15)8-10/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPRHUTWQPQZPCSV-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.30
Rot. Bonds5

About 2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid

2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid (PubChem CID 119199718) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid
PubChem CID119199718
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-4-14(3,13(18)19)16-12(17)9(2)10-6-5-7-11(15)8-10/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPRHUTWQPQZPCSV-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[[(2S)-2-(3-fluorophenyl)propanoyl]amino]butanoic acid
CID 97234251
2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
2-(3-fluorophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119500340
2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid
CID 79793129
2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 75383446
5-[2-(3-fluorophenyl)propanoylamino]pentanoic acid
CID 119235220
2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199599
2-[1-(3-fluorophenyl)ethylamino]-N-(2-methylbutan-2-yl)acetamide
CID 60674328
2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 79793272
4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid
CID 116908326
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79791972
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 81369898

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid (CID 119199718) is 2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)C(C)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid?
The InChIKey is PRHUTWQPQZPCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-4-14(3,13(18)19)16-12(17)9(2)10-6-5-7-11(15)8-10/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid?
2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 119199718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).