(2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate

C18H25NO4 — CID 174699546

IUPAC(2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate
SMILESC/C=C/C=C/C(=O)O.CCCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C12H17NO2.C6H8O2/c1-2-8-15-12(14)11(13)9-10-6-4-3-5-7-10;1-2-3-4-5-6(7)8/h3-7,11H,2,8-9,13H2,1H3;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyQHJMYTUNVGLHTG-PLKIVWSFSA-N
MW319.40 g/mol
LogP2.71
Rot. Bonds7

About (2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate

(2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate (PubChem CID 174699546) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate
PubChem CID174699546
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate
SMILESC/C=C/C=C/C(=O)O.CCCOC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C12H17NO2.C6H8O2/c1-2-8-15-12(14)11(13)9-10-6-4-3-5-7-10;1-2-3-4-5-6(7)8/h3-7,11H,2,8-9,13H2,1H3;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyQHJMYTUNVGLHTG-PLKIVWSFSA-N
XLogP2.71
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate?
The IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate (CID 174699546) is (2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate is C/C=C/C=C/C(=O)O.CCCOC(=O)C(N)Cc1ccccc1.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate?
The InChIKey is QHJMYTUNVGLHTG-PLKIVWSFSA-N. The full InChI is InChI=1S/C12H17NO2.C6H8O2/c1-2-8-15-12(14)11(13)9-10-6-4-3-5-7-10;1-2-3-4-5-6(7)8/h3-7,11H,2,8-9,13H2,1H3;2-5H,1H3,(H,7,8)/b;3-2+,5-4+.
What are the key properties of (2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate?
(2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate has a molecular weight of 319.40 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoic acid;propyl 2-amino-3-phenylpropanoate is sourced from PubChem (CID 174699546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).