ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate

C19H27NO4 — CID 175208789

IUPACethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(O)cc1OC1CC/C=C\CCC1
InChIInChI=1S/C19H27NO4/c1-2-23-19(22)17(20)12-14-10-11-15(21)13-18(14)24-16-8-6-4-3-5-7-9-16/h3-4,10-11,13,16-17,21H,2,5-9,12,20H2,1H3/b4-3-/t16?,17-/m0/s1
InChIKeyDSGKGCVRJUQQES-IRXFGINPSA-N
MW333.43 g/mol
LogP3.09
Rot. Bonds6

About ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate

ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate (PubChem CID 175208789) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate
PubChem CID175208789
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(O)cc1OC1CC/C=C\CCC1
InChIInChI=1S/C19H27NO4/c1-2-23-19(22)17(20)12-14-10-11-15(21)13-18(14)24-16-8-6-4-3-5-7-9-16/h3-4,10-11,13,16-17,21H,2,5-9,12,20H2,1H3/b4-3-/t16?,17-/m0/s1
InChIKeyDSGKGCVRJUQQES-IRXFGINPSA-N
XLogP3.09
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate (CID 175208789) is ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(O)cc1OC1CC/C=C\CCC1.
What is the InChIKey of ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate?
The InChIKey is DSGKGCVRJUQQES-IRXFGINPSA-N. The full InChI is InChI=1S/C19H27NO4/c1-2-23-19(22)17(20)12-14-10-11-15(21)13-18(14)24-16-8-6-4-3-5-7-9-16/h3-4,10-11,13,16-17,21H,2,5-9,12,20H2,1H3/b4-3-/t16?,17-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate?
ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate has a molecular weight of 333.43 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[2-[(4E)-cyclooct-4-en-1-yl]oxy-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 175208789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).