4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid

C12H15N3O4 — CID 135589791

IUPAC4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C12H15N3O4/c16-10-5-2-1-4-9(10)8-14-15-12(19)13-7-3-6-11(17)18/h1-2,4-5,8,16H,3,6-7H2,(H,17,18)(H2,13,15,19)/b14-8+
InChIKeyPTFOIYWQWVUHML-RIYZIHGNSA-N
MW265.27 g/mol
LogP0.89
Rot. Bonds6

About 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid

4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid (PubChem CID 135589791) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid
PubChem CID135589791
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C12H15N3O4/c16-10-5-2-1-4-9(10)8-14-15-12(19)13-7-3-6-11(17)18/h1-2,4-5,8,16H,3,6-7H2,(H,17,18)(H2,13,15,19)/b14-8+
InChIKeyPTFOIYWQWVUHML-RIYZIHGNSA-N
XLogP0.89
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid with MolForge

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Related Compounds

2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135510947
4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamothioylamino]butanoic acid
CID 135909465
N-(3-(Dimethylamino)propyl)-2-((4-hydroxyphenyl)methylene)hydrazinecarboxamide
CID 135509172
1-cyclohexyl-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
CID 135615600
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 687796
6-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 136169425
2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-1,3-diazinan-4-one
CID 136248910
1-ethyl-3-[(E)-(2-hydroxyphenyl)methylideneamino]urea
CID 136594312
1-Ethyl-3-[(2-hydroxyphenyl)methylideneamino]urea
CID 137153395
1-ethyl-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]urea
CID 137261926
1-ethyl-3-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea
CID 137261927
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylurea
CID 137264748

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid (CID 135589791) is 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)N/N=C/c1ccccc1O.
What is the InChIKey of 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid?
The InChIKey is PTFOIYWQWVUHML-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-10-5-2-1-4-9(10)8-14-15-12(19)13-7-3-6-11(17)18/h1-2,4-5,8,16H,3,6-7H2,(H,17,18)(H2,13,15,19)/b14-8+.
What are the key properties of 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid?
4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(2-hydroxyphenyl)methylideneamino]carbamoylamino]butanoic acid is sourced from PubChem (CID 135589791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).