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

C13H18N2O5 — CID 14522584

IUPAC2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-7(16)11(13(19)20)15-12(18)10(14)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)
InChIKeyMFEVVAXTBZELLL-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.79
Rot. Bonds6

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

2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 14522584) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
PubChem CID14522584
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-7(16)11(13(19)20)15-12(18)10(14)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20)
InChIKeyMFEVVAXTBZELLL-UHFFFAOYSA-N
XLogP-0.79
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid (CID 14522584) is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid is CC(O)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-hydroxybutanoic acid?
The InChIKey is MFEVVAXTBZELLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7(16)11(13(19)20)15-12(18)10(14)6-8-2-4-9(17)5-3-8/h2-5,7,10-11,16-17H,6,14H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.79, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 14522584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).