(3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid

C21H28N4O4 — CID 142389029

IUPAC(3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
SMILESCC(C)(C)OC(Cc1ccc(OCc2ccccc2)cc1)(C(=O)O)/C(N)=N/NN
InChIInChI=1S/C21H28N4O4/c1-20(2,3)29-21(19(26)27,18(22)24-25-23)13-15-9-11-17(12-10-15)28-14-16-7-5-4-6-8-16/h4-12,25H,13-14,23H2,1-3H3,(H2,22,24)(H,26,27)
InChIKeyHQXWUXXXDBYSHB-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.18
Rot. Bonds9

About (3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid

(3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid (PubChem CID 142389029) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid.

Molecular Properties

Compound Name(3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
PubChem CID142389029
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
SMILESCC(C)(C)OC(Cc1ccc(OCc2ccccc2)cc1)(C(=O)O)/C(N)=N/NN
InChIInChI=1S/C21H28N4O4/c1-20(2,3)29-21(19(26)27,18(22)24-25-23)13-15-9-11-17(12-10-15)28-14-16-7-5-4-6-8-16/h4-12,25H,13-14,23H2,1-3H3,(H2,22,24)(H,26,27)
InChIKeyHQXWUXXXDBYSHB-UHFFFAOYSA-N
XLogP2.18
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
3-ethoxy-3-oxo-2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 141009558
N'-[2-methyl-1-(4-phenylmethoxyphenyl)propan-2-yl]propanediamide;hydrochloride
CID 70068669
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
[3,3-dimethyl-2-(oxiran-2-yl)-1-(4-phenylmethoxyphenyl)butan-2-yl] carbamate
CID 87513613
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]butanoic acid
CID 21084276

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
The IUPAC name of (3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid (CID 142389029) is (3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid.
What is the SMILES notation for (3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
The canonical SMILES for (3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid is CC(C)(C)OC(Cc1ccc(OCc2ccccc2)cc1)(C(=O)O)/C(N)=N/NN.
What is the InChIKey of (3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
The InChIKey is HQXWUXXXDBYSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-20(2,3)29-21(19(26)27,18(22)24-25-23)13-15-9-11-17(12-10-15)28-14-16-7-5-4-6-8-16/h4-12,25H,13-14,23H2,1-3H3,(H2,22,24)(H,26,27).
What are the key properties of (3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid?
(3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid has a molecular weight of 400.48 g/mol, XLogP of 2.18, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid is sourced from PubChem (CID 142389029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).