2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid

C19H26N4O6 — CID 54508823

IUPAC2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid
SMILESCC[C@H](NC(=O)c1ccc(C=NON)cc1)C(=O)N1CCC(OCC(=O)O)CC1
InChIInChI=1S/C19H26N4O6/c1-2-16(19(27)23-9-7-15(8-10-23)28-12-17(24)25)22-18(26)14-5-3-13(4-6-14)11-21-29-20/h3-6,11,15-16H,2,7-10,12,20H2,1H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyYHQNPXSXDWUFCE-INIZCTEOSA-N
MW406.44 g/mol
LogP0.51
Rot. Bonds9

About 2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid

2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 54508823) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid
PubChem CID54508823
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid
SMILESCC[C@H](NC(=O)c1ccc(C=NON)cc1)C(=O)N1CCC(OCC(=O)O)CC1
InChIInChI=1S/C19H26N4O6/c1-2-16(19(27)23-9-7-15(8-10-23)28-12-17(24)25)22-18(26)14-5-3-13(4-6-14)11-21-29-20/h3-6,11,15-16H,2,7-10,12,20H2,1H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKeyYHQNPXSXDWUFCE-INIZCTEOSA-N
XLogP0.51
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.51
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'}

Analyze 2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-[[4-[(Z)-aminooxyiminomethyl]benzoyl]amino]propanoyl]piperidin-4-yl]-2-ethoxyacetic acid
CID 174427796
2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 70048029
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
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
CID 54563874
2-[1-[4-(4-methanehydrazonoylphenyl)-4-oxobutanoyl]piperidin-4-yl]oxyacetic acid
CID 67569169
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxy-3-iodophenyl)propanoyl]piperidin-4-yl]oxyacetic acid
CID 54514543
ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate
CID 19691628
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
[[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate
CID 54076506
2-[1-(pentan-2-ylcarbamoyl)piperidin-4-yl]oxyacetic acid
CID 63876957

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid (CID 54508823) is 2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid is CC[C@H](NC(=O)c1ccc(C=NON)cc1)C(=O)N1CCC(OCC(=O)O)CC1.
What is the InChIKey of 2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is YHQNPXSXDWUFCE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-2-16(19(27)23-9-7-15(8-10-23)28-12-17(24)25)22-18(26)14-5-3-13(4-6-14)11-21-29-20/h3-6,11,15-16H,2,7-10,12,20H2,1H3,(H,22,26)(H,24,25)/t16-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid?
2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 406.44 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 54508823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).