(2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid

C16H19NO5 — CID 175481033

IUPAC(2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid
SMILESC=CCOc1ccc(C=CC(=O)C[C@H](N)C(=O)O)cc1OC
InChIInChI=1S/C16H19NO5/c1-3-8-22-14-7-5-11(9-15(14)21-2)4-6-12(18)10-13(17)16(19)20/h3-7,9,13H,1,8,10,17H2,2H3,(H,19,20)/t13-/m0/s1
InChIKeyJYRYMDVGIZSLQL-ZDUSSCGKSA-N
MW305.33 g/mol
LogP1.64
Rot. Bonds9

About (2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid

(2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid (PubChem CID 175481033) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid
PubChem CID175481033
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid
SMILESC=CCOc1ccc(C=CC(=O)C[C@H](N)C(=O)O)cc1OC
InChIInChI=1S/C16H19NO5/c1-3-8-22-14-7-5-11(9-15(14)21-2)4-6-12(18)10-13(17)16(19)20/h3-7,9,13H,1,8,10,17H2,2H3,(H,19,20)/t13-/m0/s1
InChIKeyJYRYMDVGIZSLQL-ZDUSSCGKSA-N
XLogP1.64
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
(E)-N-(2-hydroxyethyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 78783486
2-methoxy-4-[2-[4-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]-1-prop-2-enoxybenzene
CID 54438729
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-N-(3,5-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9096622
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680810
(E)-N-(3-acetamidophenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26103193
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794683
methyl 3-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
CID 177249950
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680868
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680867

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid?
The IUPAC name of (2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid (CID 175481033) is (2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid.
What is the SMILES notation for (2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid?
The canonical SMILES for (2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid is C=CCOc1ccc(C=CC(=O)C[C@H](N)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid?
The InChIKey is JYRYMDVGIZSLQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-8-22-14-7-5-11(9-15(14)21-2)4-6-12(18)10-13(17)16(19)20/h3-7,9,13H,1,8,10,17H2,2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid?
(2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid has a molecular weight of 305.33 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid is sourced from PubChem (CID 175481033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).