methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate

C13H19N3O2 — CID 142840206

IUPACmethyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate
SMILESC/C=N\Nc1ccc(CC(N)C(=O)OC)cc1C
InChIInChI=1S/C13H19N3O2/c1-4-15-16-12-6-5-10(7-9(12)2)8-11(14)13(17)18-3/h4-7,11,16H,8,14H2,1-3H3/b15-4-
InChIKeyOATUNPTVYDHXDK-TVPGTPATSA-N
MW249.31 g/mol
LogP1.46
Rot. Bonds5

About methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate

methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate (PubChem CID 142840206) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate
PubChem CID142840206
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namemethyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate
SMILESC/C=N\Nc1ccc(CC(N)C(=O)OC)cc1C
InChIInChI=1S/C13H19N3O2/c1-4-15-16-12-6-5-10(7-9(12)2)8-11(14)13(17)18-3/h4-7,11,16H,8,14H2,1-3H3/b15-4-
InChIKeyOATUNPTVYDHXDK-TVPGTPATSA-N
XLogP1.46
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate
CID 171238397
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
methyl (2S)-2-amino-3-[3-(deuteriomethyl)-4-fluorophenyl]propanoate;hydrochloride
CID 141024955
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-amino-3-(3-amino-4-chlorophenyl)propanoate
CID 171238207
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate (CID 142840206) is methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate is C/C=N\Nc1ccc(CC(N)C(=O)OC)cc1C.
What is the InChIKey of methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate?
The InChIKey is OATUNPTVYDHXDK-TVPGTPATSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-4-15-16-12-6-5-10(7-9(12)2)8-11(14)13(17)18-3/h4-7,11,16H,8,14H2,1-3H3/b15-4-.
What are the key properties of methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate?
methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate has a molecular weight of 249.31 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[(2Z)-2-ethylidenehydrazinyl]-3-methylphenyl]propanoate is sourced from PubChem (CID 142840206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).