3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid

C21H30N2O6 — CID 58220227

IUPAC3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid
SMILESC=C(O)C(C)C(C/C=C/CC)C(=O)NNC(C)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C21H30N2O6/c1-5-6-7-8-16(13(2)14(3)24)19(27)22-23-21(4,20(28)29)12-15-9-10-17(25)18(26)11-15/h6-7,9-11,13,16,23-26H,3,5,8,12H2,1-2,4H3,(H,22,27)(H,28,29)/b7-6+
InChIKeySUOKXXWPDYDEHB-VOTSOKGWSA-N
MW406.48 g/mol
LogP2.78
Rot. Bonds11

About 3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid

3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid (PubChem CID 58220227) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid
PubChem CID58220227
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid
SMILESC=C(O)C(C)C(C/C=C/CC)C(=O)NNC(C)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C21H30N2O6/c1-5-6-7-8-16(13(2)14(3)24)19(27)22-23-21(4,20(28)29)12-15-9-10-17(25)18(26)11-15/h6-7,9-11,13,16,23-26H,3,5,8,12H2,1-2,4H3,(H,22,27)(H,28,29)/b7-6+
InChIKeySUOKXXWPDYDEHB-VOTSOKGWSA-N
XLogP2.78
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-methylhydrazinyl)propanoic acid
CID 155747955
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 22803212
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
CID 121282456
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
CID 23724778
(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane
CID 131737186
dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 165103444
2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid
CID 175403852
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 174869413
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 141089524
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid (CID 58220227) is 3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid is C=C(O)C(C)C(C/C=C/CC)C(=O)NNC(C)(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid?
The InChIKey is SUOKXXWPDYDEHB-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-5-6-7-8-16(13(2)14(3)24)19(27)22-23-21(4,20(28)29)12-15-9-10-17(25)18(26)11-15/h6-7,9-11,13,16,23-26H,3,5,8,12H2,1-2,4H3,(H,22,27)(H,28,29)/b7-6+.
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid?
3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid has a molecular weight of 406.48 g/mol, XLogP of 2.78, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-[2-[(E)-2-(3-hydroxybut-3-en-2-yl)hept-4-enoyl]hydrazinyl]-2-methylpropanoic acid is sourced from PubChem (CID 58220227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).