4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate

C19H25NO7 — CID 58271494

IUPAC4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate
SMILESC=CC(=O)OCCCCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)CC
InChIInChI=1S/C19H25NO7/c1-3-17(23)20-14(11-13-7-8-15(21)16(22)12-13)19(25)27-10-6-5-9-26-18(24)4-2/h4,7-8,12,14,21-22H,2-3,5-6,9-11H2,1H3,(H,20,23)
InChIKeyHINWDXYTBCSUQG-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.59
Rot. Bonds11

About 4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate

4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate (PubChem CID 58271494) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate
PubChem CID58271494
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate
SMILESC=CC(=O)OCCCCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)CC
InChIInChI=1S/C19H25NO7/c1-3-17(23)20-14(11-13-7-8-15(21)16(22)12-13)19(25)27-10-6-5-9-26-18(24)4-2/h4,7-8,12,14,21-22H,2-3,5-6,9-11H2,1H3,(H,20,23)
InChIKeyHINWDXYTBCSUQG-UHFFFAOYSA-N
XLogP1.59
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 58271503
propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate
CID 72644303
propyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 10287541
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
pentyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10038614
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 44814688
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
3,4-dihydroxybutyl (2S)-3-(3,4-dihydroxyphenyl)-2-(methylamino)propanoate
CID 146181886

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate?
The IUPAC name of 4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate (CID 58271494) is 4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate is C=CC(=O)OCCCCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)CC.
What is the InChIKey of 4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate?
The InChIKey is HINWDXYTBCSUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7/c1-3-17(23)20-14(11-13-7-8-15(21)16(22)12-13)19(25)27-10-6-5-9-26-18(24)4-2/h4,7-8,12,14,21-22H,2-3,5-6,9-11H2,1H3,(H,20,23).
What are the key properties of 4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate?
4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate has a molecular weight of 379.41 g/mol, XLogP of 1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 3-(3,4-dihydroxyphenyl)-2-(propanoylamino)propanoate is sourced from PubChem (CID 58271494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).