4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid

C16H24N2O3 — CID 107473750

IUPAC4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCc1cccc(NC(=O)NCC(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-11-6-5-7-13(8-11)18-15(21)17-10-12(14(19)20)9-16(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyZLYAIYBRZQWWOJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.25
Rot. Bonds5

About 4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid

4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 107473750) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
PubChem CID107473750
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
SMILESCc1cccc(NC(=O)NCC(CC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H24N2O3/c1-11-6-5-7-13(8-11)18-15(21)17-10-12(14(19)20)9-16(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyZLYAIYBRZQWWOJ-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473884
2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217917
4,4-dimethyl-2-[[[2-(3-methylphenyl)acetyl]amino]methyl]pentanoic acid
CID 107473898
1-(3-methylphenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916197
1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
CID 4524183
2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473882
4,4-dimethyl-2-(3-methylanilino)pentanoic acid
CID 62951160
2-[[(3-acetamidophenyl)carbamoylamino]methyl]butanoic acid
CID 65219158
1-(2-hydroxy-4-methylpentyl)-3-(3-methylphenyl)urea
CID 110909846
1-(4-hydroxy-2-methylpentyl)-3-(3-methylphenyl)urea
CID 111444676
1-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-(3-methylphenyl)urea
CID 90496950
2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
CID 79792256

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid (CID 107473750) is 4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid is Cc1cccc(NC(=O)NCC(CC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is ZLYAIYBRZQWWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-6-5-7-13(8-11)18-15(21)17-10-12(14(19)20)9-16(2,3)4/h5-8,12H,9-10H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid?
4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 107473750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).