2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid

C20H20N2O6 — CID 90859773

IUPAC2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid
SMILESCc1cc(Cc2oc(=O)[nH]c2O)ccc1Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C20H20N2O6/c1-11-8-13(10-17-18(23)22-20(26)28-17)4-7-16(11)27-14-5-2-12(3-6-14)9-15(21)19(24)25/h2-8,15,23H,9-10,21H2,1H3,(H,22,26)(H,24,25)
InChIKeyDWVTYQLLBCYMRD-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.32
Rot. Bonds7

About 2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid

2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid (PubChem CID 90859773) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid
PubChem CID90859773
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid
SMILESCc1cc(Cc2oc(=O)[nH]c2O)ccc1Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C20H20N2O6/c1-11-8-13(10-17-18(23)22-20(26)28-17)4-7-16(11)27-14-5-2-12(3-6-14)9-15(21)19(24)25/h2-8,15,23H,9-10,21H2,1H3,(H,22,26)(H,24,25)
InChIKeyDWVTYQLLBCYMRD-UHFFFAOYSA-N
XLogP2.32
TPSA138.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]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

(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]propanoic acid
CID 143752223
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10318792
2-amino-3-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10453469
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
CID 67894139
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
CID 123414444
2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride
CID 70618768
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid (CID 90859773) is 2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid is Cc1cc(Cc2oc(=O)[nH]c2O)ccc1Oc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid?
The InChIKey is DWVTYQLLBCYMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-11-8-13(10-17-18(23)22-20(26)28-17)4-7-16(11)27-14-5-2-12(3-6-14)9-15(21)19(24)25/h2-8,15,23H,9-10,21H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid?
2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid has a molecular weight of 384.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid is sourced from PubChem (CID 90859773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).