2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid

C20H28N4O6 — CID 174427796

IUPAC2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid
SMILESCCOC(C(=O)O)C1CCN(C(=O)C(C)NC(=O)c2ccc(/C=N\ON)cc2)CC1
InChIInChI=1S/C20H28N4O6/c1-3-29-17(20(27)28)15-8-10-24(11-9-15)19(26)13(2)23-18(25)16-6-4-14(5-7-16)12-22-30-21/h4-7,12-13,15,17H,3,8-11,21H2,1-2H3,(H,23,25)(H,27,28)/b22-12-
InChIKeyVUGISYGEVGWYTF-UUYOSTAYSA-N
MW420.47 g/mol
LogP0.76
Rot. Bonds9

About 2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid

2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid (PubChem CID 174427796) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid
PubChem CID174427796
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Name2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid
SMILESCCOC(C(=O)O)C1CCN(C(=O)C(C)NC(=O)c2ccc(/C=N\ON)cc2)CC1
InChIInChI=1S/C20H28N4O6/c1-3-29-17(20(27)28)15-8-10-24(11-9-15)19(26)13(2)23-18(25)16-6-4-14(5-7-16)12-22-30-21/h4-7,12-13,15,17H,3,8-11,21H2,1-2H3,(H,23,25)(H,27,28)/b22-12-
InChIKeyVUGISYGEVGWYTF-UUYOSTAYSA-N
XLogP0.76
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate
CID 174325917
tert-butyl (2S)-2-[1-[2-[(4-aminobenzoyl)amino]propanoyl]piperidin-4-yl]-2-ethoxyacetate
CID 174325919
2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid
CID 54508823
(2S)-2-[1-[2-[(5-methanehydrazonoylpyridine-2-carbonyl)amino]propanoyl]piperidin-4-yl]oxy-2-(oxan-4-yl)acetic acid
CID 67651063
ethyl 4-[(2S)-2-benzamidopropanoyl]piperazine-1-carboxylate
CID 2667430
4-ethoxy-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 95246062
N-[1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 55590117
4-chloro-N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 119647961
2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 18538416
2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 85088263
4-(N'-hydroxycarbamimidoyl)-N-[(2S)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 91584771
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid?
The IUPAC name of 2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid (CID 174427796) is 2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid.
What is the SMILES notation for 2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid?
The canonical SMILES for 2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid is CCOC(C(=O)O)C1CCN(C(=O)C(C)NC(=O)c2ccc(/C=N\ON)cc2)CC1.
What is the InChIKey of 2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid?
The InChIKey is VUGISYGEVGWYTF-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H28N4O6/c1-3-29-17(20(27)28)15-8-10-24(11-9-15)19(26)13(2)23-18(25)16-6-4-14(5-7-16)12-22-30-21/h4-7,12-13,15,17H,3,8-11,21H2,1-2H3,(H,23,25)(H,27,28)/b22-12-.
What are the key properties of 2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid?
2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid has a molecular weight of 420.47 g/mol, XLogP of 0.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid is sourced from PubChem (CID 174427796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).