2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid

C18H24N4O6 — CID 85088263

IUPAC2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
SMILESCC(NC(=O)c1ccc(C(N)=NO)cc1)C(=O)N1CCC(OCC(=O)O)CC1
InChIInChI=1S/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)
InChIKeyIGVCMKIDNIJWLV-UHFFFAOYSA-N
MW392.41 g/mol
LogP-0.01
Rot. Bonds7

About 2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid

2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 85088263) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
PubChem CID85088263
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
SMILESCC(NC(=O)c1ccc(C(N)=NO)cc1)C(=O)N1CCC(OCC(=O)O)CC1
InChIInChI=1S/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)
InChIKeyIGVCMKIDNIJWLV-UHFFFAOYSA-N
XLogP-0.01
TPSA154.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 5-0.01
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-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
CID 167019915
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
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
2-[1-[(2S)-3-(4-hydroxyphenyl)-2-[[4-(N'-propylcarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 70048029
ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate
CID 19691628
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119664374
(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-[(2S)-2-[[5-(diazenylmethyl)pyridine-2-carbonyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 54419296
2-[1-[(2S)-2-[[4-(aminooxyiminomethyl)benzoyl]amino]butanoyl]piperidin-4-yl]oxyacetic acid
CID 54508823
2-[1-[(4-carbamimidoylbenzoyl)carbamoyl]piperidin-4-yl]oxyacetic acid
CID 23370026

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid (CID 85088263) is 2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid is CC(NC(=O)c1ccc(C(N)=NO)cc1)C(=O)N1CCC(OCC(=O)O)CC1.
What is the InChIKey of 2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is IGVCMKIDNIJWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24).
What are the key properties of 2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid?
2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 392.41 g/mol, XLogP of -0.01, 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-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 85088263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).