2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid

C14H21NO3 — CID 79391626

IUPAC2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid
SMILESCC(C)Oc1ccc(NC(C)C(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-9(2)18-13-7-5-12(6-8-13)15-11(4)10(3)14(16)17/h5-11,15H,1-4H3,(H,16,17)
InChIKeyFWCJRNPUEOLVHY-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.99
Rot. Bonds6

About 2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid

2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid (PubChem CID 79391626) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid
PubChem CID79391626
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid
SMILESCC(C)Oc1ccc(NC(C)C(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-9(2)18-13-7-5-12(6-8-13)15-11(4)10(3)14(16)17/h5-11,15H,1-4H3,(H,16,17)
InChIKeyFWCJRNPUEOLVHY-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-(4-propan-2-yloxyanilino)acetic acid
CID 28710622
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
methyl 3-(4-propan-2-yloxyanilino)butanoate
CID 43536837
2-methyl-N-[4-(4-propan-2-yloxyanilino)phenyl]propanamide
CID 112987815
N,N'-bis(4-propan-2-yloxyphenyl)butanediamide
CID 17340345
(2R)-2-hydroxy-N-(4-propan-2-yloxyphenyl)propanamide
CID 94684359
3-(dimethylamino)-2-methyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116908070
(2R,3R)-3-(4-methoxyanilino)-2,4-dimethylpentanoic acid
CID 11448103
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
CID 104643867
3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid
CID 103236646
2-(4-propan-2-yloxyanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43123154
2-[methyl-[(4-propan-2-yloxyphenyl)carbamoyl]amino]acetic acid
CID 43318594

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid?
The IUPAC name of 2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid (CID 79391626) is 2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid.
What is the SMILES notation for 2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid?
The canonical SMILES for 2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid is CC(C)Oc1ccc(NC(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid?
The InChIKey is FWCJRNPUEOLVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)18-13-7-5-12(6-8-13)15-11(4)10(3)14(16)17/h5-11,15H,1-4H3,(H,16,17).
What are the key properties of 2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid?
2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid is sourced from PubChem (CID 79391626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).