4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid

C15H20N2O4 — CID 62041566

IUPAC4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid
SMILESCc1ccc(NC(=O)C(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c1-10-4-6-11(7-5-10)16-13(20)14(21)17-15(2,3)9-8-12(18)19/h4-7H,8-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyXDZWPCZRMBDAHC-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.69
Rot. Bonds5

About 4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid

4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid (PubChem CID 62041566) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid
PubChem CID62041566
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid
SMILESCc1ccc(NC(=O)C(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c1-10-4-6-11(7-5-10)16-13(20)14(21)17-15(2,3)9-8-12(18)19/h4-7H,8-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)
InChIKeyXDZWPCZRMBDAHC-UHFFFAOYSA-N
XLogP1.69
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]pentanoic acid
CID 62041332
4-[(4-acetamidobenzoyl)amino]-4-methylpentanoic acid
CID 62042412
N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-(4-methylphenyl)oxamide
CID 107847359
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122089266
4-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62044588
4-methyl-4-[[4-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamoylamino]pentanoic acid
CID 122078725
3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 60828619
4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid
CID 119204241

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid (CID 62041566) is 4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid is Cc1ccc(NC(=O)C(=O)NC(C)(C)CCC(=O)O)cc1.
What is the InChIKey of 4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid?
The InChIKey is XDZWPCZRMBDAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-4-6-11(7-5-10)16-13(20)14(21)17-15(2,3)9-8-12(18)19/h4-7H,8-9H2,1-3H3,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of 4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid?
4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid is sourced from PubChem (CID 62041566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).