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

C22H28N2O7 — CID 131737186

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane
SMILESC1CCOC1.C[C@@](Cc1ccc(O)c(O)c1)(NNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H20N2O6.C4H8O/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;1-2-4-5-3-1/h2-9,20-22H,10-11H2,1H3,(H,19,25)(H,23,24);1-4H2/t18-;/m0./s1
InChIKeyBLPLSWFHTBFWCU-FERBBOLQSA-N
MW432.47 g/mol
LogP2.71
Rot. Bonds7

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

(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane (PubChem CID 131737186) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane
PubChem CID131737186
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane
SMILESC1CCOC1.C[C@@](Cc1ccc(O)c(O)c1)(NNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H20N2O6.C4H8O/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;1-2-4-5-3-1/h2-9,20-22H,10-11H2,1H3,(H,19,25)(H,23,24);1-4H2/t18-;/m0./s1
InChIKeyBLPLSWFHTBFWCU-FERBBOLQSA-N
XLogP2.71
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
benzyl (2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methyl-2-[2-[4-(phenylmethoxycarbonylamino)butanoyl]hydrazinyl]propanoate
CID 165117038
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)-2-hydrazinyl-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoate
CID 165116977
benzyl 2-(3,4-dihydroxyphenyl)acetate
CID 155541666
benzyl N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate;tetrakis(carbon dioxide);ethane-1,2-diamine;oxolane
CID 159435883
(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
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 22803212

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane (CID 131737186) is (2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane is C1CCOC1.C[C@@](Cc1ccc(O)c(O)c1)(NNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane?
The InChIKey is BLPLSWFHTBFWCU-FERBBOLQSA-N. The full InChI is InChI=1S/C18H20N2O6.C4H8O/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;1-2-4-5-3-1/h2-9,20-22H,10-11H2,1H3,(H,19,25)(H,23,24);1-4H2/t18-;/m0./s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane?
(2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane has a molecular weight of 432.47 g/mol, XLogP of 2.71, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid;oxolane is sourced from PubChem (CID 131737186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).