[(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

C18H27NO3 — CID 170530456

IUPAC[(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCC/C=C\CCCCCOC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-13-22-18(21)17(19)14-15-9-11-16(20)12-10-15/h3-4,9-12,17,20H,2,5-8,13-14,19H2,1H3/b4-3-/t17-/m0/s1
InChIKeyJHFQBFVRPSJLDZ-LIMHQNJXSA-N
MW305.42 g/mol
LogP3.33
Rot. Bonds10

About [(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

[(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 170530456) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID170530456
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCC/C=C\CCCCCOC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-13-22-18(21)17(19)14-15-9-11-16(20)12-10-15/h3-4,9-12,17,20H,2,5-8,13-14,19H2,1H3/b4-3-/t17-/m0/s1
InChIKeyJHFQBFVRPSJLDZ-LIMHQNJXSA-N
XLogP3.33
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-non-6-enyl] 2-[(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 170617474
3-(2-methoxyethoxy)propyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 103403094
benzamide;pentyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 174613463
but-2-enyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 175043872
2-fluoroethyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 87854570
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;3-methylbutyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 142497424
[(E)-hept-4-enyl] 4-hydroxybenzoate
CID 101322234
[(Z)-tridec-10-enyl] acetate
CID 13086957
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 170530456) is [(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is CC/C=C\CCCCCOC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of [(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is JHFQBFVRPSJLDZ-LIMHQNJXSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-13-22-18(21)17(19)14-15-9-11-16(20)12-10-15/h3-4,9-12,17,20H,2,5-8,13-14,19H2,1H3/b4-3-/t17-/m0/s1.
What are the key properties of [(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
[(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 305.42 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-6-enyl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 170530456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).