2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid

C22H32N4O6 — CID 167019915

IUPAC2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
SMILESCC(NC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C22H32N4O6/c1-13(24-19(27)15-7-5-14(6-8-15)18(23)25-31)20(28)26-11-9-16(10-12-26)32-17(21(29)30)22(2,3)4/h5-8,13,16-17,31H,9-12H2,1-4H3,(H2,23,25)(H,24,27)(H,29,30)
InChIKeyYUYNOTAEJQNTMT-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.41
Rot. Bonds7

About 2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid

2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid (PubChem CID 167019915) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
PubChem CID167019915
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Name2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
SMILESCC(NC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C22H32N4O6/c1-13(24-19(27)15-7-5-14(6-8-15)18(23)25-31)20(28)26-11-9-16(10-12-26)32-17(21(29)30)22(2,3)4/h5-8,13,16-17,31H,9-12H2,1-4H3,(H2,23,25)(H,24,27)(H,29,30)
InChIKeyYUYNOTAEJQNTMT-UHFFFAOYSA-N
XLogP1.41
TPSA154.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl] 2-ethoxyacetate
CID 174427793
(2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid
CID 164704831
2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
CID 19691661
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
N'-hydroxy-4-(4-methoxypiperidine-1-carbonyl)benzenecarboximidamide
CID 43373259
1-[2-[(4-chlorobenzoyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 119349897
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
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119664374

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid (CID 167019915) is 2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid is CC(NC(=O)c1ccc(/C(N)=N/O)cc1)C(=O)N1CCC(OC(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of 2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
The InChIKey is YUYNOTAEJQNTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-13(24-19(27)15-7-5-14(6-8-15)18(23)25-31)20(28)26-11-9-16(10-12-26)32-17(21(29)30)22(2,3)4/h5-8,13,16-17,31H,9-12H2,1-4H3,(H2,23,25)(H,24,27)(H,29,30).
What are the key properties of 2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid has a molecular weight of 448.52 g/mol, XLogP of 1.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 167019915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).