2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid

C11H17N3O4 — CID 170382370

IUPAC2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid
SMILESNN(CC(=O)O)C(=O)/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C11H17N3O4/c12-14(8-11(17)18)10(16)5-4-9(15)13-6-2-1-3-7-13/h4-5H,1-3,6-8,12H2,(H,17,18)/b5-4+
InChIKeyUZAPFFAHEVKPCO-SNAWJCMRSA-N
MW255.27 g/mol
LogP-0.66
Rot. Bonds4

About 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid

2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid (PubChem CID 170382370) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid
PubChem CID170382370
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid
SMILESNN(CC(=O)O)C(=O)/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C11H17N3O4/c12-14(8-11(17)18)10(16)5-4-9(15)13-6-2-1-3-7-13/h4-5H,1-3,6-8,12H2,(H,17,18)/b5-4+
InChIKeyUZAPFFAHEVKPCO-SNAWJCMRSA-N
XLogP-0.66
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid with MolForge

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Related Compounds

1-(azonan-1-yl)but-2-en-1-one
CID 174056806
butane;(E)-1-piperidin-1-ylbut-2-en-1-one
CID 142213243
(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one
CID 90335627
(2E,4E)-5-iodo-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 134893333
1-piperidin-1-yldeca-2,4,8-trien-1-one
CID 163073268
4-methoxy-1-piperidin-1-ylbut-2-en-1-one
CID 154463979
2-[cyclopropyl(piperidine-1-carbonyl)amino]acetic acid
CID 61183378
(E)-1,4-dipyrrolidin-1-ylbut-2-en-1-one
CID 126491189
5-phenyl-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 2798165
2-[azocane-1-carbonyl(tert-butyl)amino]acetic acid
CID 79256503
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 87895182
2-[cyclopropyl-(2-oxo-2-piperidin-1-ylethyl)amino]acetic acid
CID 54945212

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid (CID 170382370) is 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid is NN(CC(=O)O)C(=O)/C=C/C(=O)N1CCCCC1.
What is the InChIKey of 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid?
The InChIKey is UZAPFFAHEVKPCO-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17N3O4/c12-14(8-11(17)18)10(16)5-4-9(15)13-6-2-1-3-7-13/h4-5H,1-3,6-8,12H2,(H,17,18)/b5-4+.
What are the key properties of 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid?
2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid has a molecular weight of 255.27 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid is sourced from PubChem (CID 170382370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).