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

C14H18FNO3 — CID 75383446

IUPAC2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C(=O)NC(C(=O)O)C(C)C)c1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-8(2)12(14(18)19)16-13(17)9(3)10-5-4-6-11(15)7-10/h4-9,12H,1-3H3,(H,16,17)(H,18,19)
InChIKeyCOECRKQWBXLLNF-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.15
Rot. Bonds5

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

2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid (PubChem CID 75383446) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid
PubChem CID75383446
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C(=O)NC(C(=O)O)C(C)C)c1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-8(2)12(14(18)19)16-13(17)9(3)10-5-4-6-11(15)7-10/h4-9,12H,1-3H3,(H,16,17)(H,18,19)
InChIKeyCOECRKQWBXLLNF-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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
(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid
CID 97323884
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
2-(3-fluorophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119500340
(2S)-2-(3-fluorophenyl)-N-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]propanamide
CID 97216869
methyl (2S)-2-[2-(3-fluorophenyl)propanoylamino]-3-phenylpropanoate
CID 91643376
2-(3-fluorophenyl)-N-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)propanamide
CID 75373555
2-[2-(3-fluorophenyl)propanoylamino]-2-methylbutanoic acid
CID 119199718
5-[2-(3-fluorophenyl)propanoylamino]pentanoic acid
CID 119235220
3-[4-[2-(3-fluorophenyl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 120541256
(2R)-2-[2-(4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 119369486
(2R)-N-(3-fluorophenyl)-2-phenylpropanamide
CID 97038180

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid (CID 75383446) is 2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid is CC(C(=O)NC(C(=O)O)C(C)C)c1cccc(F)c1.
What is the InChIKey of 2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is COECRKQWBXLLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-8(2)12(14(18)19)16-13(17)9(3)10-5-4-6-11(15)7-10/h4-9,12H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid?
2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.15, 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]-3-methylbutanoic acid is sourced from PubChem (CID 75383446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).