(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid

C25H25NO5 — CID 10905930

IUPAC(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OC[14CH2]N2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1/i15+2
InChIKeyWMUIIGVAWPWQAW-PJRLADFWSA-N
MW421.47 g/mol
LogP5.04
Rot. Bonds9

About (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid (PubChem CID 10905930) has the molecular formula C25H25NO5 and a molecular weight of 421.47 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid
PubChem CID10905930
Molecular FormulaC25H25NO5
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OC[14CH2]N2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1/i15+2
InChIKeyWMUIIGVAWPWQAW-PJRLADFWSA-N
XLogP5.04
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872
2-ethoxy-3-[4-(10H-pyrido[3,2-b][1,5]naphthyridin-5-ylmethoxy)phenyl]propanoic acid
CID 22621862
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
(2S)-2-ethoxy-3-[4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]propanoic acid
CID 91039422
2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
CID 22988736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid (CID 10905930) is (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OC[14CH2]N2c3ccccc3Oc3ccccc32)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid?
The InChIKey is WMUIIGVAWPWQAW-PJRLADFWSA-N. The full InChI is InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1/i15+2.
What are the key properties of (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid has a molecular weight of 421.47 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-(2-phenoxazin-10-yl(214C)ethoxy)phenyl]propanoic acid is sourced from PubChem (CID 10905930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).