cyclooctyl (2S)-2-amino-3-phenylpropanoate

C17H25NO2 — CID 155077382

IUPACcyclooctyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC1CCCCCCC1
InChIInChI=1S/C17H25NO2/c18-16(13-14-9-5-4-6-10-14)17(19)20-15-11-7-2-1-3-8-12-15/h4-6,9-10,15-16H,1-3,7-8,11-13,18H2/t16-/m0/s1
InChIKeyRGKSNUZYMHBEPC-INIZCTEOSA-N
MW275.39 g/mol
LogP3.21
Rot. Bonds4

About cyclooctyl (2S)-2-amino-3-phenylpropanoate

cyclooctyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 155077382) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is cyclooctyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Namecyclooctyl (2S)-2-amino-3-phenylpropanoate
PubChem CID155077382
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namecyclooctyl (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC1CCCCCCC1
InChIInChI=1S/C17H25NO2/c18-16(13-14-9-5-4-6-10-14)17(19)20-15-11-7-2-1-3-8-12-15/h4-6,9-10,15-16H,1-3,7-8,11-13,18H2/t16-/m0/s1
InChIKeyRGKSNUZYMHBEPC-INIZCTEOSA-N
XLogP3.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
cyclobutyl 2-amino-3-phenylpropanoate;hydrochloride
CID 69387169
piperidin-4-yl (2R)-2-amino-3-phenylpropanoate
CID 173188794
(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
CID 114341404
cyclohexylmethyl 2-amino-3-phenylpropanoate
CID 62383262
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
2-amino-1-cyclooctyl-3-phenylpropan-1-one
CID 139435291
1-O-benzyl 5-O-cyclohexyl 2-aminopentanedioate
CID 75982869
cyclohexyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7610467
dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630

Frequently Asked Questions

What is the IUPAC name of cyclooctyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of cyclooctyl (2S)-2-amino-3-phenylpropanoate (CID 155077382) is cyclooctyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for cyclooctyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for cyclooctyl (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OC1CCCCCCC1.
What is the InChIKey of cyclooctyl (2S)-2-amino-3-phenylpropanoate?
The InChIKey is RGKSNUZYMHBEPC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25NO2/c18-16(13-14-9-5-4-6-10-14)17(19)20-15-11-7-2-1-3-8-12-15/h4-6,9-10,15-16H,1-3,7-8,11-13,18H2/t16-/m0/s1.
What are the key properties of cyclooctyl (2S)-2-amino-3-phenylpropanoate?
cyclooctyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 275.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 155077382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).