3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid

C13H17N3O3 — CID 24754002

IUPAC3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid
SMILESCC(=O)N/N=C/Cc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C13H17N3O3/c1-9(17)16-15-7-6-10-2-4-11(5-3-10)8-12(14)13(18)19/h2-5,7,12H,6,8,14H2,1H3,(H,16,17)(H,18,19)/b15-7+
InChIKeyVYRUHFKSZDJECF-VIZOYTHASA-N
MW263.30 g/mol
LogP0.31
Rot. Bonds6

About 3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid

3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid (PubChem CID 24754002) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid.

Molecular Properties

Compound Name3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid
PubChem CID24754002
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid
SMILESCC(=O)N/N=C/Cc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C13H17N3O3/c1-9(17)16-15-7-6-10-2-4-11(5-3-10)8-12(14)13(18)19/h2-5,7,12H,6,8,14H2,1H3,(H,16,17)(H,18,19)/b15-7+
InChIKeyVYRUHFKSZDJECF-VIZOYTHASA-N
XLogP0.31
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid
CID 72565126
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid?
The IUPAC name of 3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid (CID 24754002) is 3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid.
What is the SMILES notation for 3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid?
The canonical SMILES for 3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid is CC(=O)N/N=C/Cc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid?
The InChIKey is VYRUHFKSZDJECF-VIZOYTHASA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(17)16-15-7-6-10-2-4-11(5-3-10)8-12(14)13(18)19/h2-5,7,12H,6,8,14H2,1H3,(H,16,17)(H,18,19)/b15-7+.
What are the key properties of 3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid?
3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid is sourced from PubChem (CID 24754002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).