2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid

C13H15Cl3N2O3 — CID 65219582

IUPAC2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H15Cl3N2O3/c1-2-3-7(12(19)20)6-17-13(21)18-11-9(15)4-8(14)5-10(11)16/h4-5,7H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyHLTWVSGXUZNOBW-UHFFFAOYSA-N
MW353.63 g/mol
LogP4.27
Rot. Bonds6

About 2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid

2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 65219582) has the molecular formula C13H15Cl3N2O3 and a molecular weight of 353.63 g/mol. Its IUPAC name is 2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID65219582
Molecular FormulaC13H15Cl3N2O3
Molecular Weight353.63 g/mol
Exact Mass352.01
IUPAC Name2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H15Cl3N2O3/c1-2-3-7(12(19)20)6-17-13(21)18-11-9(15)4-8(14)5-10(11)16/h4-5,7H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyHLTWVSGXUZNOBW-UHFFFAOYSA-N
XLogP4.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.63
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219353
2-[[(4-bromo-2,6-dimethylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217961
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369
2-[[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107614568
2-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 65224625
2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107368668
2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217917
2-[(methylcarbamoylamino)methyl]pentanoic acid
CID 65217625
2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65221198
2-amino-N-(2,4,6-trichlorophenyl)pentanamide
CID 43650225
2-[[[2-(4-chlorophenyl)acetyl]amino]methyl]pentanoic acid
CID 65218537
2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219830

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid (CID 65219582) is 2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid is CCCC(CNC(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is HLTWVSGXUZNOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N2O3/c1-2-3-7(12(19)20)6-17-13(21)18-11-9(15)4-8(14)5-10(11)16/h4-5,7H,2-3,6H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid?
2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 353.63 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4,6-trichlorophenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 65219582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).