4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid

C13H16Cl2N2O3 — CID 81072588

IUPAC4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1ccc(Cl)c(NC(=O)NCC(C)CC(=O)O)c1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7(5-10(18)19)6-16-13(20)17-12-9(14)4-3-8(2)11(12)15/h3-4,7H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJBXLLLHSTNNTNK-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.53
Rot. Bonds5

About 4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid

4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 81072588) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID81072588
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1ccc(Cl)c(NC(=O)NCC(C)CC(=O)O)c1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7(5-10(18)19)6-16-13(20)17-12-9(14)4-3-8(2)11(12)15/h3-4,7H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJBXLLLHSTNNTNK-UHFFFAOYSA-N
XLogP3.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463433
4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066307
(2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965717
3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070
4-[(2,6-diethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066208
4-[(5-chloro-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 82883425
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid
CID 43529433
4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159557
4-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 114037038
2-(butan-2-ylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 60646972
3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
CID 81069402

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 81072588) is 4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid is Cc1ccc(Cl)c(NC(=O)NCC(C)CC(=O)O)c1Cl.
What is the InChIKey of 4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is JBXLLLHSTNNTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7(5-10(18)19)6-16-13(20)17-12-9(14)4-3-8(2)11(12)15/h3-4,7H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 319.19 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 81072588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).