2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid

C14H20N2O4 — CID 14767562

IUPAC2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyOYOQKMOWUDVWCR-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.49
Rot. Bonds6

About 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid

2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 14767562) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
PubChem CID14767562
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyOYOQKMOWUDVWCR-UHFFFAOYSA-N
XLogP0.49
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid (CID 14767562) is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is OYOQKMOWUDVWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8(2)12(14(19)20)16-13(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid?
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 14767562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).