3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid

C14H18FNO3 — CID 82323322

IUPAC3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid
SMILESCCC(=O)N(Cc1ccc(F)cc1)CC(C)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-3-13(17)16(8-10(2)14(18)19)9-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyUOHOPCBAUXCLLY-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.29
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid

3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid (PubChem CID 82323322) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid
PubChem CID82323322
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid
SMILESCCC(=O)N(Cc1ccc(F)cc1)CC(C)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-3-13(17)16(8-10(2)14(18)19)9-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyUOHOPCBAUXCLLY-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323325
3-[(2-methoxyacetyl)-[(4-methoxyphenyl)methyl]amino]-2-methylpropanoic acid
CID 82325734
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
2-methyl-3-[propanoyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82323327
2-methyl-3-[2-methylpropyl(propanoyl)amino]propanoic acid
CID 82323302
N-ethyl-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 91015016
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7231353
3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82324892
3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317425

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid (CID 82323322) is 3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid is CCC(=O)N(Cc1ccc(F)cc1)CC(C)C(=O)O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid?
The InChIKey is UOHOPCBAUXCLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-13(17)16(8-10(2)14(18)19)9-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid?
3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82323322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).