4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid

C21H25N3O4 — CID 122076052

IUPAC4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C21H25N3O4/c1-14-9-10-15(19(27)22-16-7-5-4-6-8-16)13-17(14)23-20(28)24-21(2,3)12-11-18(25)26/h4-10,13H,11-12H2,1-3H3,(H,22,27)(H,25,26)(H2,23,24,28)
InChIKeyMLEYKXDZNYJCGB-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.01
Rot. Bonds7

About 4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid

4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 122076052) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid
PubChem CID122076052
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C21H25N3O4/c1-14-9-10-15(19(27)22-16-7-5-4-6-8-16)13-17(14)23-20(28)24-21(2,3)12-11-18(25)26/h4-10,13H,11-12H2,1-3H3,(H,22,27)(H,25,26)(H2,23,24,28)
InChIKeyMLEYKXDZNYJCGB-UHFFFAOYSA-N
XLogP4.01
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid with MolForge

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Related Compounds

4-methyl-3-(2-methylpropanoylamino)-N-phenylbenzamide
CID 86977710
3-[[4-(methoxymethyl)phenyl]carbamoylamino]-4-methyl-N-phenylbenzamide
CID 119049757
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
3-benzamido-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylbenzamide
CID 75392218
4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62049442
3-[[2-(2-methoxyethylamino)acetyl]amino]-4-methyl-N-phenylbenzamide
CID 119712036
4-methyl-3-[(2-methyl-2-propan-2-yloxypropanoyl)amino]-N-phenylbenzamide
CID 167818948
4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076790
4-methyl-4-[[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122092568
3-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylbenzoic acid
CID 106097726
4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244
3-[(3-cyanophenyl)carbamoylamino]-4-methyl-N-phenylbenzamide
CID 141480879

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid (CID 122076052) is 4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid is Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is MLEYKXDZNYJCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14-9-10-15(19(27)22-16-7-5-4-6-8-16)13-17(14)23-20(28)24-21(2,3)12-11-18(25)26/h4-10,13H,11-12H2,1-3H3,(H,22,27)(H,25,26)(H2,23,24,28).
What are the key properties of 4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid?
4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 383.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122076052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).