2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid

C11H13N3O3 — CID 59658380

IUPAC2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(/C=N/NC=O)cc1)C(=O)O
InChIInChI=1S/C11H13N3O3/c12-10(11(16)17)5-8-1-3-9(4-2-8)6-13-14-7-15/h1-4,6-7,10H,5,12H2,(H,14,15)(H,16,17)/b13-6+
InChIKeyXWERTTOWCQTWAQ-AWNIVKPZSA-N
MW235.24 g/mol
LogP-0.28
Rot. Bonds6

About 2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid

2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid (PubChem CID 59658380) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid
PubChem CID59658380
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(/C=N/NC=O)cc1)C(=O)O
InChIInChI=1S/C11H13N3O3/c12-10(11(16)17)5-8-1-3-9(4-2-8)6-13-14-7-15/h1-4,6-7,10H,5,12H2,(H,14,15)(H,16,17)/b13-6+
InChIKeyXWERTTOWCQTWAQ-AWNIVKPZSA-N
XLogP-0.28
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(2-oxopropyliminomethyl)phenyl]propanoic acid
CID 58271861
2-amino-3-(4-methanimidoylphenyl)propanoic acid
CID 143283846
2-[[3-[4-[(acetylhydrazinylidene)methyl]phenyl]-2-aminopropanoyl]amino]acetic acid
CID 72565126
(2S)-2-amino-3-phenylpropanoic acid;2-chloroacetaldehyde
CID 87600839
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
3-[4-[(2E)-2-(acetylhydrazinylidene)ethyl]phenyl]-2-aminopropanoic acid
CID 24754002
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-[4-(hydrazinylmethyl)phenyl]propanoic acid
CID 23653351
(2S)-2-amino-3-[4-(hydrazinylmethylideneamino)phenyl]propanoic acid
CID 71409434

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid (CID 59658380) is 2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid is NC(Cc1ccc(/C=N/NC=O)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid?
The InChIKey is XWERTTOWCQTWAQ-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H13N3O3/c12-10(11(16)17)5-8-1-3-9(4-2-8)6-13-14-7-15/h1-4,6-7,10H,5,12H2,(H,14,15)(H,16,17)/b13-6+.
What are the key properties of 2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid?
2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid has a molecular weight of 235.24 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid is sourced from PubChem (CID 59658380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).