3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid

C14H21NO3 — CID 117381731

IUPAC3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid
SMILESCCC(C)(C)c1ccc(O)c(C(CN)C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-4-14(2,3)9-5-6-12(16)10(7-9)11(8-15)13(17)18/h5-7,11,16H,4,8,15H2,1-3H3,(H,17,18)
InChIKeyHUAFEXOIGYCSIJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.21
Rot. Bonds5

About 3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid

3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid (PubChem CID 117381731) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid
PubChem CID117381731
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid
SMILESCCC(C)(C)c1ccc(O)c(C(CN)C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-4-14(2,3)9-5-6-12(16)10(7-9)11(8-15)13(17)18/h5-7,11,16H,4,8,15H2,1-3H3,(H,17,18)
InChIKeyHUAFEXOIGYCSIJ-UHFFFAOYSA-N
XLogP2.21
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid (CID 117381731) is 3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid is CCC(C)(C)c1ccc(O)c(C(CN)C(=O)O)c1.
What is the InChIKey of 3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid?
The InChIKey is HUAFEXOIGYCSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-14(2,3)9-5-6-12(16)10(7-9)11(8-15)13(17)18/h5-7,11,16H,4,8,15H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid?
3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 117381731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).