(E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate

C11H17N2O6- — CID 91820432

IUPAC(E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate
SMILESC/C(=C\C(=O)N(O)CCCC([NH3+])C(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C11H18N2O6/c1-7(6-10(15)16)5-9(14)13(19)4-2-3-8(12)11(17)18/h5,8,19H,2-4,6,12H2,1H3,(H,15,16)(H,17,18)/p-1/b7-5+
InChIKeyWKYDRCQCQXZNIH-FNORWQNLSA-M
MW273.26 g/mol
LogP-3.57
Rot. Bonds8

About (E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate

(E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate (PubChem CID 91820432) has the molecular formula C11H17N2O6- and a molecular weight of 273.26 g/mol. Its IUPAC name is (E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate.

Molecular Properties

Compound Name(E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate
PubChem CID91820432
Molecular FormulaC11H17N2O6-
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name(E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate
SMILESC/C(=C\C(=O)N(O)CCCC([NH3+])C(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C11H18N2O6/c1-7(6-10(15)16)5-9(14)13(19)4-2-3-8(12)11(17)18/h5,8,19H,2-4,6,12H2,1H3,(H,15,16)(H,17,18)/p-1/b7-5+
InChIKeyWKYDRCQCQXZNIH-FNORWQNLSA-M
XLogP-3.57
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 5-3.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate?
The IUPAC name of (E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate (CID 91820432) is (E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate.
What is the SMILES notation for (E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate?
The canonical SMILES for (E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate is C/C(=C\C(=O)N(O)CCCC([NH3+])C(=O)[O-])CC(=O)[O-].
What is the InChIKey of (E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate?
The InChIKey is WKYDRCQCQXZNIH-FNORWQNLSA-M. The full InChI is InChI=1S/C11H18N2O6/c1-7(6-10(15)16)5-9(14)13(19)4-2-3-8(12)11(17)18/h5,8,19H,2-4,6,12H2,1H3,(H,15,16)(H,17,18)/p-1/b7-5+.
What are the key properties of (E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate?
(E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate has a molecular weight of 273.26 g/mol, XLogP of -3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(4-azaniumyl-4-carboxylatobutyl)-hydroxyamino]-3-methyl-5-oxopent-3-enoate is sourced from PubChem (CID 91820432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).