3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid

C13H15Cl2NO3 — CID 64670662

IUPAC3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)16-11(17)5-8-3-4-9(14)6-10(8)15/h3-4,6H,5,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHJUROCKITMFOAW-UHFFFAOYSA-N
MW304.17 g/mol
LogP2.91
Rot. Bonds5

About 3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid

3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 64670662) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID64670662
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)16-11(17)5-8-3-4-9(14)6-10(8)15/h3-4,6H,5,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHJUROCKITMFOAW-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoate
CID 30876031
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173969
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
N-(4-tert-butylphenyl)-2-(2,4-dichlorophenyl)acetamide
CID 7914224
3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81280354
3-(2,4-dichlorophenyl)-N-(4-hydroxy-2-methylbutan-2-yl)propanamide
CID 115869909
3-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 64672107
N-tert-butyl-2-(4-chloro-2-methylphenyl)acetamide
CID 67968196
2-(2,4-dichlorophenyl)-N-(4-methylphenyl)acetamide
CID 2712173
2-(4-chloro-2-fluorophenyl)-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100626606
4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357589

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid (CID 64670662) is 3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is HJUROCKITMFOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)16-11(17)5-8-3-4-9(14)6-10(8)15/h3-4,6H,5,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid?
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 304.17 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 64670662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).