4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid

C13H15N3O6 — CID 173408629

IUPAC4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid
SMILESNC(=O)C(=NO)c1ccc(OC(=O)C(N)CCC(=O)O)cc1
InChIInChI=1S/C13H15N3O6/c14-9(5-6-10(17)18)13(20)22-8-3-1-7(2-4-8)11(16-21)12(15)19/h1-4,9,21H,5-6,14H2,(H2,15,19)(H,17,18)
InChIKeyYKZBGVQIGOJEES-UHFFFAOYSA-N
MW309.28 g/mol
LogP-0.55
Rot. Bonds7

About 4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid

4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid (PubChem CID 173408629) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is 4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid
PubChem CID173408629
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid
SMILESNC(=O)C(=NO)c1ccc(OC(=O)C(N)CCC(=O)O)cc1
InChIInChI=1S/C13H15N3O6/c14-9(5-6-10(17)18)13(20)22-8-3-1-7(2-4-8)11(16-21)12(15)19/h1-4,9,21H,5-6,14H2,(H2,15,19)(H,17,18)
InChIKeyYKZBGVQIGOJEES-UHFFFAOYSA-N
XLogP-0.55
TPSA165.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[4-[(E)-C-carbamoyl-N-hydroxycarbonimidoyl]phenoxy]butanoic acid
CID 173388109
(4R)-4-amino-5-[5-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-hydroxyphenyl]-5-oxopentanoic acid
CID 173385497
(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid
CID 10265651
(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
CID 89106857
4-(4-carbamoylphenoxy)-4-oxobutanoic acid
CID 141195001
4-amino-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 82348060
(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
2-(2-amino-4-carboxybutanoyl)oxyethyl-triphenylphosphanium
CID 138521982
(4R)-4,5-diamino-5-oxopentanoic acid
CID 5288447
(4S)-4,5-diamino-5-oxopentanoic acid
CID 22802675

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid (CID 173408629) is 4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid is NC(=O)C(=NO)c1ccc(OC(=O)C(N)CCC(=O)O)cc1.
What is the InChIKey of 4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid?
The InChIKey is YKZBGVQIGOJEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c14-9(5-6-10(17)18)13(20)22-8-3-1-7(2-4-8)11(16-21)12(15)19/h1-4,9,21H,5-6,14H2,(H2,15,19)(H,17,18).
What are the key properties of 4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid?
4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid has a molecular weight of 309.28 g/mol, XLogP of -0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(C-carbamoyl-N-hydroxycarbonimidoyl)phenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 173408629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).