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

C15H19Cl2NO3 — CID 119204564

IUPAC4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C(=O)NC(C)(C)CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO3/c1-9(10-4-5-11(16)12(17)8-10)14(21)18-15(2,3)7-6-13(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyQYFVNLAIAUYBFQ-UHFFFAOYSA-N
MW332.23 g/mol
LogP3.86
Rot. Bonds6

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

4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid (PubChem CID 119204564) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid
PubChem CID119204564
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C(=O)NC(C)(C)CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H19Cl2NO3/c1-9(10-4-5-11(16)12(17)8-10)14(21)18-15(2,3)7-6-13(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyQYFVNLAIAUYBFQ-UHFFFAOYSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3,4-dichlorophenyl)propanoylamino]-2-methylpropanoic acid
CID 119187880
4-methyl-4-(2-pyridin-3-ylpropanoylamino)pentanoic acid
CID 119357185
3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid
CID 119221515
4-[2-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 119203693
3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid
CID 65058470
4-[2-(2,4-dichlorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119203778
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
N-tert-butyl-2-chloro-2-(3,4-dichlorophenyl)acetamide
CID 55047578
4-[(4-chloro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112701096
4-[2-[(4-chlorobenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357738
4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 122092588
3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid
CID 84746998

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid (CID 119204564) is 4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid is CC(C(=O)NC(C)(C)CCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is QYFVNLAIAUYBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-9(10-4-5-11(16)12(17)8-10)14(21)18-15(2,3)7-6-13(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid?
4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 332.23 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenyl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119204564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).