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

C15H19Cl2NO3 — CID 43356411

IUPAC2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H19Cl2NO3/c1-3-9(2)14(15(20)21)18-13(19)7-5-10-4-6-11(16)8-12(10)17/h4,6,8-9,14H,3,5,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIKGNUHMSIBTMEG-UHFFFAOYSA-N
MW332.23 g/mol
LogP3.54
Rot. Bonds7

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

2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid (PubChem CID 43356411) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
PubChem CID43356411
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H19Cl2NO3/c1-3-9(2)14(15(20)21)18-13(19)7-5-10-4-6-11(16)8-12(10)17/h4,6,8-9,14H,3,5,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyIKGNUHMSIBTMEG-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[3-(2,4-dichlorophenyl)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926441
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 62504934
(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
CID 119193793
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 61172556
(2R)-2-[3-(2,4-dichlorophenyl)propanoylamino]-4,4-difluorobutanoic acid
CID 129465879
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172231
3-(2,4-dichlorophenyl)-N-methylpropanamide
CID 60731277
(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
CID 61172911
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 3825551
3-(2,4-dichlorophenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]propanamide
CID 100609739
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146
3-methyl-2-[(2,4,6-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61185701

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid (CID 43356411) is 2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is IKGNUHMSIBTMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-3-9(2)14(15(20)21)18-13(19)7-5-10-4-6-11(16)8-12(10)17/h4,6,8-9,14H,3,5,7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid?
2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 332.23 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 43356411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).