(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid

C23H21NO5 — CID 11223055

IUPAC(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
SMILESO=C(O)[C@@H](O)Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C23H21NO5/c25-20(23(26)27)15-16-9-11-17(12-10-16)28-14-13-24-18-5-1-3-7-21(18)29-22-8-4-2-6-19(22)24/h1-12,20,25H,13-15H2,(H,26,27)/t20-/m0/s1
InChIKeySBTIIPIFXJHMNB-FQEVSTJZSA-N
MW391.42 g/mol
LogP4.00
Rot. Bonds7

About (2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid

(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid (PubChem CID 11223055) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
PubChem CID11223055
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
SMILESO=C(O)[C@@H](O)Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C23H21NO5/c25-20(23(26)27)15-16-9-11-17(12-10-16)28-14-13-24-18-5-1-3-7-21(18)29-22-8-4-2-6-19(22)24/h1-12,20,25H,13-15H2,(H,26,27)/t20-/m0/s1
InChIKeySBTIIPIFXJHMNB-FQEVSTJZSA-N
XLogP4.00
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-2-phenoxypropanoate
CID 18172360
3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-hydroxypropanoic acid
CID 22593914
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid
CID 141111710
10-[2-(4-methylphenoxy)ethyl]phenoxazine
CID 123668404
propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 142223958
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid
CID 22742969
2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 70299031
methyl 3-[4-(2-phenoxazin-10-ylethoxy)phenyl]oxirane-2-carboxylate
CID 10272505
ethyl 2-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]butoxy]propanoate
CID 142646597
(2S)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-2-hydroxypropanoic acid
CID 174172244

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid (CID 11223055) is (2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid is O=C(O)[C@@H](O)Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of (2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
The InChIKey is SBTIIPIFXJHMNB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21NO5/c25-20(23(26)27)15-16-9-11-17(12-10-16)28-14-13-24-18-5-1-3-7-21(18)29-22-8-4-2-6-19(22)24/h1-12,20,25H,13-15H2,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid has a molecular weight of 391.42 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 11223055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).