4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid

C15H21NO3 — CID 112514869

IUPAC4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(=O)NCC(CC(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-10(2)12-4-6-13(7-5-12)14(8-15(18)19)9-16-11(3)17/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyIWRQNNZHEWVISF-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.50
Rot. Bonds6

About 4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid

4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid (PubChem CID 112514869) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid
PubChem CID112514869
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid
SMILESCC(=O)NCC(CC(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H21NO3/c1-10(2)12-4-6-13(7-5-12)14(8-15(18)19)9-16-11(3)17/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyIWRQNNZHEWVISF-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid (CID 112514869) is 4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid is CC(=O)NCC(CC(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of 4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid?
The InChIKey is IWRQNNZHEWVISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)12-4-6-13(7-5-12)14(8-15(18)19)9-16-11(3)17/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid?
4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 112514869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).