4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid

C9H11N3O5 — CID 175038802

IUPAC4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)OC(=O)n1ccnc1
InChIInChI=1S/C9H11N3O5/c10-6(1-2-7(13)14)8(15)17-9(16)12-4-3-11-5-12/h3-6H,1-2,10H2,(H,13,14)
InChIKeyCWSNVAVTRTXSJX-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.41
Rot. Bonds4

About 4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid

4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid (PubChem CID 175038802) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid
PubChem CID175038802
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)OC(=O)n1ccnc1
InChIInChI=1S/C9H11N3O5/c10-6(1-2-7(13)14)8(15)17-9(16)12-4-3-11-5-12/h3-6H,1-2,10H2,(H,13,14)
InChIKeyCWSNVAVTRTXSJX-UHFFFAOYSA-N
XLogP-0.41
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
CID 76508278
2-methoxyethyl imidazole-1-carboxylate
CID 10583275
4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid
CID 19065649
(4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid
CID 154053458
4-amino-5-henicosa-3,6,9,12,15,18-hexaenoyloxy-5-oxopentanoic acid
CID 123221679
(4R)-4,5-diamino-5-oxopentanoic acid
CID 5288447
4,4,4-trifluorobutyl imidazole-1-carboxylate
CID 71419641
butyl imidazole-1-carboxylate
CID 12840941
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
ditert-butyl 2-(imidazole-1-carbonyloxy)pentanedioate;methylsulfanylmethane
CID 164563431
[2-(imidazole-1-carbonyloxy)-3-(pyrrole-1-carbonyloxy)propyl] imidazole-1-carboxylate
CID 166007787
2-phenylethyl imidazole-1-carboxylate
CID 15371420

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid (CID 175038802) is 4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)OC(=O)n1ccnc1.
What is the InChIKey of 4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid?
The InChIKey is CWSNVAVTRTXSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c10-6(1-2-7(13)14)8(15)17-9(16)12-4-3-11-5-12/h3-6H,1-2,10H2,(H,13,14).
What are the key properties of 4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid?
4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid has a molecular weight of 241.20 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(imidazole-1-carbonyloxy)-5-oxopentanoic acid is sourced from PubChem (CID 175038802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).