8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

C30H37NO5 — CID 16720426

IUPAC8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H37NO5/c31-29(22-24-12-14-26(32)15-13-24)30(33)35-21-9-4-2-1-3-8-20-34-27-16-18-28(19-17-27)36-23-25-10-6-5-7-11-25/h5-7,10-19,29,32H,1-4,8-9,20-23,31H2/t29-/m0/s1
InChIKeyFXXJEMQRDVGDSU-LJAQVGFWSA-N
MW491.63 g/mol
LogP5.80
Rot. Bonds16

About 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 16720426) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID16720426
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H37NO5/c31-29(22-24-12-14-26(32)15-13-24)30(33)35-21-9-4-2-1-3-8-20-34-27-16-18-28(19-17-27)36-23-25-10-6-5-7-11-25/h5-7,10-19,29,32H,1-4,8-9,20-23,31H2/t29-/m0/s1
InChIKeyFXXJEMQRDVGDSU-LJAQVGFWSA-N
XLogP5.80
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
CID 85105364
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 16720427
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
2-amino-6-phenyl-1-(4-phenylmethoxyphenyl)hexan-3-one
CID 19381349
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 174613463

Frequently Asked Questions

What is the IUPAC name of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 16720426) is 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is N[C@@H](Cc1ccc(O)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is FXXJEMQRDVGDSU-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H37NO5/c31-29(22-24-12-14-26(32)15-13-24)30(33)35-21-9-4-2-1-3-8-20-34-27-16-18-28(19-17-27)36-23-25-10-6-5-7-11-25/h5-7,10-19,29,32H,1-4,8-9,20-23,31H2/t29-/m0/s1.
What are the key properties of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 491.63 g/mol, XLogP of 5.80, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 16720426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).