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

C16H24N2O3 — CID 61181835

IUPAC4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
SMILESCc1cc(C)c(NC(=O)NC(CC(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C16H24N2O3/c1-9(2)6-13(15(19)20)17-16(21)18-14-11(4)7-10(3)8-12(14)5/h7-9,13H,6H2,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyAJNAOUXWTUFTKZ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.23
Rot. Bonds5

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

4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid (PubChem CID 61181835) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
PubChem CID61181835
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
SMILESCc1cc(C)c(NC(=O)NC(CC(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C16H24N2O3/c1-9(2)6-13(15(19)20)17-16(21)18-14-11(4)7-10(3)8-12(14)5/h7-9,13H,6H2,1-5H3,(H,19,20)(H2,17,18,21)
InChIKeyAJNAOUXWTUFTKZ-UHFFFAOYSA-N
XLogP3.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61183786
(2S)-3-hydroxy-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 61181326
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 945244
(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
(2R)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82802514
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61186263
(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 103586701
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
(2S)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61195183

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid (CID 61181835) is 4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid is Cc1cc(C)c(NC(=O)NC(CC(C)C)C(=O)O)c(C)c1.
What is the InChIKey of 4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid?
The InChIKey is AJNAOUXWTUFTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-9(2)6-13(15(19)20)17-16(21)18-14-11(4)7-10(3)8-12(14)5/h7-9,13H,6H2,1-5H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid?
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 61181835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).