4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C15H20FNO3 — CID 43529770

IUPAC4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-10(2)15(3,14(19)20)8-13(18)17-9-11-5-4-6-12(16)7-11/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLTTVAIAWCQAQFJ-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.58
Rot. Bonds6

About 4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43529770) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43529770
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-10(2)15(3,14(19)20)8-13(18)17-9-11-5-4-6-12(16)7-11/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLTTVAIAWCQAQFJ-UHFFFAOYSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(3-fluorophenyl)methyl]propanamide
CID 43123316
2-[(3-fluorophenyl)methylcarbamoyl]-3-methylbutanoic acid
CID 115186223
2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529777
2-anilino-N-[(3-fluorophenyl)methyl]acetamide
CID 54927417
4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397089
4-amino-N-[(3-fluorophenyl)methyl]-4-phenylbutanamide
CID 63324328
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
2-[2-[(3-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 61328410
1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352
N-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)propanamide
CID 47031214

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 43529770) is 4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCc1cccc(F)c1)C(=O)O.
What is the InChIKey of 4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is LTTVAIAWCQAQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10(2)15(3,14(19)20)8-13(18)17-9-11-5-4-6-12(16)7-11/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43529770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).