3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid

C19H28N2O4 — CID 120541449

IUPAC3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)CCCNC(=O)C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-13(17(23)24)12-14-7-9-15(10-8-14)21-16(22)6-5-11-20-18(25)19(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyWSVDMGIJAMVRLT-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.83
Rot. Bonds8

About 3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid

3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid (PubChem CID 120541449) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid
PubChem CID120541449
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(NC(=O)CCCNC(=O)C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-13(17(23)24)12-14-7-9-15(10-8-14)21-16(22)6-5-11-20-18(25)19(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyWSVDMGIJAMVRLT-UHFFFAOYSA-N
XLogP2.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[4-oxo-4-[4-(propan-2-ylcarbamoylamino)anilino]butyl]propanamide
CID 38198734
N-[4-(4-chloroanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 34753669
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
CID 120541478
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
N-(4-tert-butylphenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide
CID 127037570
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
3-[4-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540687
3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690041
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541519
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
N-[4-[4-(2-methoxyphenoxy)anilino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 32765837
N-[4-(4-cyclopentyloxyanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 36567839

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid (CID 120541449) is 3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(NC(=O)CCCNC(=O)C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid?
The InChIKey is WSVDMGIJAMVRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13(17(23)24)12-14-7-9-15(10-8-14)21-16(22)6-5-11-20-18(25)19(2,3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid?
3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid has a molecular weight of 348.44 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,2-dimethylpropanoylamino)butanoylamino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).