5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid

C15H19Cl2NO3 — CID 104681872

IUPAC5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)CCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H19Cl2NO3/c1-10(15(20)21)3-2-8-18-14(19)7-5-11-4-6-12(16)9-13(11)17/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyCKLNFYJHBTXRKN-UHFFFAOYSA-N
MW332.23 g/mol
LogP3.54
Rot. Bonds8

About 5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid

5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid (PubChem CID 104681872) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is 5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid
PubChem CID104681872
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)CCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C15H19Cl2NO3/c1-10(15(20)21)3-2-8-18-14(19)7-5-11-4-6-12(16)9-13(11)17/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyCKLNFYJHBTXRKN-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 80538312
N-(3-aminopropyl)-3-(2,4-dichlorophenyl)propanamide;hydrochloride
CID 119408221
3-(2,4-dichlorophenyl)-N-(3-methoxypropyl)propanamide
CID 94001130
N-[3-(2-chlorophenyl)propyl]-3-(2,4-dichlorophenyl)propanamide
CID 100608161
5-amino-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylpentanamide
CID 82017216
3-(2,4-dichlorophenyl)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120830392
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 62675142
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806
3-(2-aminophenyl)-N-[3-(2,4-dichlorophenyl)propyl]propanamide
CID 120611624
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
3-(2,4-dichlorophenyl)-N-methylpropanamide
CID 60731277
3-(2,4-dichlorophenyl)-N-(4-hydroxy-2-methylpentyl)propanamide
CID 111447770

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid (CID 104681872) is 5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid is CC(CCCNC(=O)CCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid?
The InChIKey is CKLNFYJHBTXRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-10(15(20)21)3-2-8-18-14(19)7-5-11-4-6-12(16)9-13(11)17/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid?
5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid has a molecular weight of 332.23 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dichlorophenyl)propanoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104681872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).