3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid

C15H21NO3 — CID 115186130

IUPAC3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid
SMILESCCCc1ccc(NC(=O)C(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-4-5-11-6-8-12(9-7-11)16-14(17)13(10(2)3)15(18)19/h6-10,13H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySOQQEROUEUVMFB-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.93
Rot. Bonds6

About 3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid

3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid (PubChem CID 115186130) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid
PubChem CID115186130
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid
SMILESCCCc1ccc(NC(=O)C(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-4-5-11-6-8-12(9-7-11)16-14(17)13(10(2)3)15(18)19/h6-10,13H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySOQQEROUEUVMFB-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-(4-propylphenyl)propanamide
CID 58658667
2-amino-3-methyl-N-(4-propylphenyl)butanamide
CID 43378687
2-amino-N-(4-propylphenyl)propanamide
CID 43378686
(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
CID 61197691
2-amino-3-methyl-N-[1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 177180405
3-methyl-2-[[2-oxo-2-(4-propylanilino)ethyl]amino]butanoic acid
CID 43468513
(2R)-2-amino-N-(4-butylphenyl)-3-methylbutanamide
CID 79011565
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(1S)-2-methyl-1-(4-propylphenyl)propyl]azanium
CID 8970393
3-[ethyl-[(4-propylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62851938
2-phenyl-N-(4-propylphenyl)acetamide
CID 126501660
(2S)-N-(4-butylphenyl)-2-(methylamino)propanamide
CID 94434276
2-[(4-propylphenyl)sulfamoyl]propanoic acid
CID 54947538

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid (CID 115186130) is 3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid is CCCc1ccc(NC(=O)C(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid?
The InChIKey is SOQQEROUEUVMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-5-11-6-8-12(9-7-11)16-14(17)13(10(2)3)15(18)19/h6-10,13H,4-5H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid?
3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-propylphenyl)carbamoyl]butanoic acid is sourced from PubChem (CID 115186130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).