4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid

C17H25N3O4 — CID 122080070

IUPAC4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
SMILESCc1ccc(NC(=O)C(C)(C)C)cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C17H25N3O4/c1-11-7-8-12(19-15(23)17(2,3)4)10-13(11)20-16(24)18-9-5-6-14(21)22/h7-8,10H,5-6,9H2,1-4H3,(H,19,23)(H,21,22)(H2,18,20,24)
InChIKeyHUAZJZVJUMAISO-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.97
Rot. Bonds6

About 4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid

4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid (PubChem CID 122080070) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
PubChem CID122080070
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
SMILESCc1ccc(NC(=O)C(C)(C)C)cc1NC(=O)NCCCC(=O)O
InChIInChI=1S/C17H25N3O4/c1-11-7-8-12(19-15(23)17(2,3)4)10-13(11)20-16(24)18-9-5-6-14(21)22/h7-8,10H,5-6,9H2,1-4H3,(H,19,23)(H,21,22)(H2,18,20,24)
InChIKeyHUAZJZVJUMAISO-UHFFFAOYSA-N
XLogP2.97
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
CID 51134080
4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122073503
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122075194
4-[[3-(dimethylsulfamoyl)-4-methylphenyl]carbamoylamino]butanoic acid
CID 122073881
2,2-dimethyl-N-[2-methyl-5-[[2-(methylamino)acetyl]amino]phenyl]propanamide
CID 119780770
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid
CID 122075360
6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid
CID 62104886
7-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]heptanamide
CID 119780750

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid (CID 122080070) is 4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid is Cc1ccc(NC(=O)C(C)(C)C)cc1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid?
The InChIKey is HUAZJZVJUMAISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11-7-8-12(19-15(23)17(2,3)4)10-13(11)20-16(24)18-9-5-6-14(21)22/h7-8,10H,5-6,9H2,1-4H3,(H,19,23)(H,21,22)(H2,18,20,24).
What are the key properties of 4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid?
4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122080070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).