2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid

C15H19Cl2NO4 — CID 3825551

IUPAC2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)Oc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H19Cl2NO4/c1-4-8(2)13(15(20)21)18-14(19)9(3)22-12-6-5-10(16)7-11(12)17/h5-9,13H,4H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyPPWRYSCIXUKDBC-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.38
Rot. Bonds7

About 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid

2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid (PubChem CID 3825551) has the molecular formula C15H19Cl2NO4 and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
PubChem CID3825551
Molecular FormulaC15H19Cl2NO4
Molecular Weight348.23 g/mol
Exact Mass347.07
IUPAC Name2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)Oc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H19Cl2NO4/c1-4-8(2)13(15(20)21)18-14(19)9(3)22-12-6-5-10(16)7-11(12)17/h5-9,13H,4H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyPPWRYSCIXUKDBC-UHFFFAOYSA-N
XLogP3.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61138004
(2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61137417
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 2169643
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2,4-dichlorophenoxy)-N-heptan-2-ylpropanamide
CID 4098989
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
CID 3454202
3-[2-(2,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66165822
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-methylbutyl]propanamide
CID 2291416
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7506039
(2S)-2-(2,4-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7506041
(2R)-2-(2,4-dichlorophenoxy)-N-ethoxypropanamide
CID 30690113
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid (CID 3825551) is 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(C)Oc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid?
The InChIKey is PPWRYSCIXUKDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO4/c1-4-8(2)13(15(20)21)18-14(19)9(3)22-12-6-5-10(16)7-11(12)17/h5-9,13H,4H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid?
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid has a molecular weight of 348.23 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 3825551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).