2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid

C12H15N3O5 — CID 173388109

IUPAC2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
SMILESNC(=O)/C(=N/O)c1ccc(OCCC(N)C(=O)O)cc1
InChIInChI=1S/C12H15N3O5/c13-9(12(17)18)5-6-20-8-3-1-7(2-4-8)10(15-19)11(14)16/h1-4,9,19H,5-6,13H2,(H2,14,16)(H,17,18)/b15-10+
InChIKeyYSLNNGZYNDGYDN-XNTDXEJSSA-N
MW281.27 g/mol
LogP-0.47
Rot. Bonds7

About 2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid

2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid (PubChem CID 173388109) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
PubChem CID173388109
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
SMILESNC(=O)/C(=N/O)c1ccc(OCCC(N)C(=O)O)cc1
InChIInChI=1S/C12H15N3O5/c13-9(12(17)18)5-6-20-8-3-1-7(2-4-8)10(15-19)11(14)16/h1-4,9,19H,5-6,13H2,(H2,14,16)(H,17,18)/b15-10+
InChIKeyYSLNNGZYNDGYDN-XNTDXEJSSA-N
XLogP-0.47
TPSA148.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid
CID 173408629
2-amino-4-(4-phenylphenoxy)butanoic acid
CID 63041328
2-amino-4-[4-[(Z)-C-[[1-[carboxy(phenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
CID 10005551
(2S)-2-amino-4-[4-[(Z)-C-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
CID 6419424
2-amino-4-[4-(3-oxo-3-phenylpropyl)phenoxy]butanoic acid
CID 70571402
2-amino-4-[4-[C-[[1-[carboxy-(4-phenylmethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamoyl]-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
CID 86739640
2-amino-4-(3-fluorophenoxy)butanoic acid
CID 63039916
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
methyl 2-amino-4-(4-methoxyphenoxy)butanoate
CID 63041427
(2R)-2-amino-4-[2-(4-methylphenoxy)ethylamino]butanoic acid
CID 166106849
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
(4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid
CID 173385497

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
The IUPAC name of 2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid (CID 173388109) is 2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
The canonical SMILES for 2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid is NC(=O)/C(=N/O)c1ccc(OCCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
The InChIKey is YSLNNGZYNDGYDN-XNTDXEJSSA-N. The full InChI is InChI=1S/C12H15N3O5/c13-9(12(17)18)5-6-20-8-3-1-7(2-4-8)10(15-19)11(14)16/h1-4,9,19H,5-6,13H2,(H2,14,16)(H,17,18)/b15-10+.
What are the key properties of 2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid?
2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid has a molecular weight of 281.27 g/mol, XLogP of -0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid is sourced from PubChem (CID 173388109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).