3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid

C18H20N2O6 — CID 121282456

IUPAC3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
SMILESCC(Cc1ccc(O)c(O)c1)(NNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H20N2O6/c1-18(16(23)24,10-13-7-8-14(21)15(22)9-13)20-19-17(25)26-11-12-5-3-2-4-6-12/h2-9,20-22H,10-11H2,1H3,(H,19,25)(H,23,24)
InChIKeyBXGOVDZTXIZUCR-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.91
Rot. Bonds7

About 3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid

3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid (PubChem CID 121282456) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
PubChem CID121282456
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
SMILESCC(Cc1ccc(O)c(O)c1)(NNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H20N2O6/c1-18(16(23)24,10-13-7-8-14(21)15(22)9-13)20-19-17(25)26-11-12-5-3-2-4-6-12/h2-9,20-22H,10-11H2,1H3,(H,19,25)(H,23,24)
InChIKeyBXGOVDZTXIZUCR-UHFFFAOYSA-N
XLogP1.91
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane
CID 131737186
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-methylhydrazinyl)propanoic acid
CID 155747955
dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 165103444
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
CID 23724778
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 71665204
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate
CID 165117038
benzyl (2S)-2-hydrazinyl-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoate
CID 165116977
benzyl 2-(3,4-dihydroxyphenyl)acetate
CID 155541666
(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66660816
N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 174869413

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid (CID 121282456) is 3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid is CC(Cc1ccc(O)c(O)c1)(NNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid?
The InChIKey is BXGOVDZTXIZUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-18(16(23)24,10-13-7-8-14(21)15(22)9-13)20-19-17(25)26-11-12-5-3-2-4-6-12/h2-9,20-22H,10-11H2,1H3,(H,19,25)(H,23,24).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid?
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid has a molecular weight of 360.37 g/mol, XLogP of 1.91, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid is sourced from PubChem (CID 121282456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).