3-amino-2-(2-pentan-3-ylphenyl)propanoic acid

C14H21NO2 — CID 115006048

IUPAC3-amino-2-(2-pentan-3-ylphenyl)propanoic acid
SMILESCCC(CC)c1ccccc1C(CN)C(=O)O
InChIInChI=1S/C14H21NO2/c1-3-10(4-2)11-7-5-6-8-12(11)13(9-15)14(16)17/h5-8,10,13H,3-4,9,15H2,1-2H3,(H,16,17)
InChIKeyCYBRTBJOEGCQOI-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.72
Rot. Bonds6

About 3-amino-2-(2-pentan-3-ylphenyl)propanoic acid

3-amino-2-(2-pentan-3-ylphenyl)propanoic acid (PubChem CID 115006048) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-amino-2-(2-pentan-3-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-pentan-3-ylphenyl)propanoic acid
PubChem CID115006048
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-amino-2-(2-pentan-3-ylphenyl)propanoic acid
SMILESCCC(CC)c1ccccc1C(CN)C(=O)O
InChIInChI=1S/C14H21NO2/c1-3-10(4-2)11-7-5-6-8-12(11)13(9-15)14(16)17/h5-8,10,13H,3-4,9,15H2,1-2H3,(H,16,17)
InChIKeyCYBRTBJOEGCQOI-UHFFFAOYSA-N
XLogP2.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-amino-2-(2-pentan-3-ylphenyl)propanoic 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-amino-2-(2-pentan-3-ylphenyl)acetic acid
CID 83838407
3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid
CID 117319647
2-(aminomethyl)-4-(2-fluorophenyl)hexanoic acid
CID 69267183
ethyl 2-hydroxy-2-(2-pentan-3-ylphenyl)acetate
CID 117379559
3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid
CID 117116183
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-(3-hydroxy-2-methylsulfonylphenyl)propanoic acid
CID 117401487
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
3-amino-2-[2-[1-(hydroxymethyl)cyclopropyl]phenyl]propanoic acid
CID 117116213
2-(2-hydrazinylphenyl)butanoic acid
CID 69250626
2-methyl-3-(2-pentan-3-ylphenyl)propanoic acid
CID 115006023

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-pentan-3-ylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(2-pentan-3-ylphenyl)propanoic acid (CID 115006048) is 3-amino-2-(2-pentan-3-ylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2-pentan-3-ylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(2-pentan-3-ylphenyl)propanoic acid is CCC(CC)c1ccccc1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-(2-pentan-3-ylphenyl)propanoic acid?
The InChIKey is CYBRTBJOEGCQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-10(4-2)11-7-5-6-8-12(11)13(9-15)14(16)17/h5-8,10,13H,3-4,9,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-2-(2-pentan-3-ylphenyl)propanoic acid?
3-amino-2-(2-pentan-3-ylphenyl)propanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-pentan-3-ylphenyl)propanoic acid is sourced from PubChem (CID 115006048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).