2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid

C14H17ClFNO4 — CID 119199599

IUPAC2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)Oc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C14H17ClFNO4/c1-4-14(3,13(19)20)17-12(18)8(2)21-11-6-5-9(16)7-10(11)15/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyGMPTYPGODOYIKY-UHFFFAOYSA-N
MW317.74 g/mol
LogP2.62
Rot. Bonds6

About 2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid

2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid (PubChem CID 119199599) has the molecular formula C14H17ClFNO4 and a molecular weight of 317.74 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
PubChem CID119199599
Molecular FormulaC14H17ClFNO4
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Name2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C(C)Oc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C14H17ClFNO4/c1-4-14(3,13(19)20)17-12(18)8(2)21-11-6-5-9(16)7-10(11)15/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyGMPTYPGODOYIKY-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199788
(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(2R)-2-cyano-3-methylbutan-2-yl]propanamide
CID 7872711
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119504495
2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199829
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168
2-(2-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120826698
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119434380
(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(2S)-4-methoxybutan-2-yl]propanamide
CID 96532897
2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid
CID 114993360
2-(2-chloro-4-fluorophenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 86909514
2-(2-chloro-4-fluorophenoxy)-N-(2,4-dichlorophenyl)propanamide
CID 112778697
3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 64672107

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid (CID 119199599) is 2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)C(C)Oc1ccc(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid?
The InChIKey is GMPTYPGODOYIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO4/c1-4-14(3,13(19)20)17-12(18)8(2)21-11-6-5-9(16)7-10(11)15/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid?
2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid has a molecular weight of 317.74 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 119199599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).