2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid

C13H16FNO3 — CID 119350465

IUPAC2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid
SMILESCC(CC(=O)NCC(=O)O)Cc1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-9(6-12(16)15-8-13(17)18)5-10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyYHTKVMXRIHGFAQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.60
Rot. Bonds6

About 2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid

2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid (PubChem CID 119350465) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid
PubChem CID119350465
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid
SMILESCC(CC(=O)NCC(=O)O)Cc1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-9(6-12(16)15-8-13(17)18)5-10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyYHTKVMXRIHGFAQ-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]butanoic acid
CID 119347966
N-(3-amino-2-methylpropyl)-4-(3-fluorophenyl)-3-methylbutanamide
CID 119997569
N-(3-aminobutyl)-4-(3-fluorophenyl)-3-methylbutanamide
CID 119499131
N-(3-aminopropyl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119408534
4-(3-fluorophenyl)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-methylbutanamide
CID 111542772
2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid
CID 119350223
(3R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(3-fluorophenyl)-3-methylbutanamide
CID 95903648
1-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 119350665
N-(1-cyanocyclopropyl)-4-(3-fluorophenyl)-3-methylbutanamide
CID 71984204
N-(1-amino-2-methylpropan-2-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119524696
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(3-fluorophenyl)-3-methylbutanamide;hydrochloride
CID 119608606
4-(3-fluorophenyl)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-3-methylbutanamide
CID 126808780

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid (CID 119350465) is 2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid is CC(CC(=O)NCC(=O)O)Cc1cccc(F)c1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid?
The InChIKey is YHTKVMXRIHGFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9(6-12(16)15-8-13(17)18)5-10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid?
2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid has a molecular weight of 253.27 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 119350465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).