2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid

C14H13N3O6 — CID 22626961

IUPAC2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid
SMILESO=C(NC(CCc1nnco1)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C14H13N3O6/c18-12(19)10(6-7-11-17-15-8-22-11)16-14(21)23-13(20)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,16,21)(H,18,19)
InChIKeyVEZSYKWTTRVGLF-UHFFFAOYSA-N
MW319.27 g/mol
LogP1.02
Rot. Bonds6

About 2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid

2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid (PubChem CID 22626961) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid
PubChem CID22626961
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid
SMILESO=C(NC(CCc1nnco1)C(=O)O)OC(=O)c1ccccc1
InChIInChI=1S/C14H13N3O6/c18-12(19)10(6-7-11-17-15-8-22-11)16-14(21)23-13(20)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,16,21)(H,18,19)
InChIKeyVEZSYKWTTRVGLF-UHFFFAOYSA-N
XLogP1.02
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 51.02
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

(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid
CID 101027810
5-(benzoyloxycarbonylamino)hexanoic acid
CID 87308956
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid
CID 86589631
[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate
CID 101377592
[(2S)-1-[[(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoyl]-(2-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl benzoate
CID 91283758
(2R)-2-[(2,2-diphenylacetyl)amino]-4-pyridin-4-ylbutanoic acid
CID 70278068
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate
CID 175111457
2-(ethoxycarbonylamino)-3-(furan-2-yl)propanoic acid
CID 68697822
18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate
CID 19994160

Frequently Asked Questions

What is the IUPAC name of 2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid?
The IUPAC name of 2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid (CID 22626961) is 2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid.
What is the SMILES notation for 2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid?
The canonical SMILES for 2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid is O=C(NC(CCc1nnco1)C(=O)O)OC(=O)c1ccccc1.
What is the InChIKey of 2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid?
The InChIKey is VEZSYKWTTRVGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6/c18-12(19)10(6-7-11-17-15-8-22-11)16-14(21)23-13(20)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,16,21)(H,18,19).
What are the key properties of 2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid?
2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid has a molecular weight of 319.27 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzoyloxycarbonylamino)-4-(1,3,4-oxadiazol-2-yl)butanoic acid is sourced from PubChem (CID 22626961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).