2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium

C17H28N3O5Y- — CID 161325990

IUPAC2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium
SMILESO=C([O-])CCCc1ccccc1.[CH3-].[NH3+]C(=O)NCCCC([NH3+])C(=O)[O-].[Y]
InChIInChI=1S/C10H12O2.C6H13N3O3.CH3.Y/c11-10(12)8-4-7-9-5-2-1-3-6-9;7-4(5(10)11)2-1-3-9-6(8)12;;/h1-3,5-6H,4,7-8H2,(H,11,12);4H,1-3,7H2,(H,10,11)(H3,8,9,12);1H3;/q;;-1;
InChIKeyLMUAXMRUIVATBI-UHFFFAOYSA-N
MW443.33 g/mol
LogP-2.71
Rot. Bonds9

About 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium

2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium (PubChem CID 161325990) has the molecular formula C17H28N3O5Y- and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium.

Molecular Properties

Compound Name2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium
PubChem CID161325990
Molecular FormulaC17H28N3O5Y-
Molecular Weight443.33 g/mol
Exact Mass443.11
IUPAC Name2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium
SMILESO=C([O-])CCCc1ccccc1.[CH3-].[NH3+]C(=O)NCCCC([NH3+])C(=O)[O-].[Y]
InChIInChI=1S/C10H12O2.C6H13N3O3.CH3.Y/c11-10(12)8-4-7-9-5-2-1-3-6-9;7-4(5(10)11)2-1-3-9-6(8)12;;/h1-3,5-6H,4,7-8H2,(H,11,12);4H,1-3,7H2,(H,10,11)(H3,8,9,12);1H3;/q;;-1;
InChIKeyLMUAXMRUIVATBI-UHFFFAOYSA-N
XLogP-2.71
TPSA164.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 5-2.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-azaniumyl-5-phenylpentanoate
CID 6993755
calcium bis(4-phenylbutanoate)
CID 11187721
lithium 4-phenylbutanoate
CID 50923149
potassium 15-phenylpentadecanoate
CID 23717018
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
8-phenyloctylcarbamic acid
CID 90271205
3-phenylpropylazanium acetate
CID 67633985
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
(4R)-4-azaniumyl-5-oxo-5-phenylmethoxypentanoate
CID 7019727
2-(2-phenylethyl)propanedioate
CID 21465102
3-phenylpropylurea;hydrochloride
CID 174579396
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium?
The IUPAC name of 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium (CID 161325990) is 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium.
What is the SMILES notation for 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium?
The canonical SMILES for 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium is O=C([O-])CCCc1ccccc1.[CH3-].[NH3+]C(=O)NCCCC([NH3+])C(=O)[O-].[Y].
What is the InChIKey of 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium?
The InChIKey is LMUAXMRUIVATBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C6H13N3O3.CH3.Y/c11-10(12)8-4-7-9-5-2-1-3-6-9;7-4(5(10)11)2-1-3-9-6(8)12;;/h1-3,5-6H,4,7-8H2,(H,11,12);4H,1-3,7H2,(H,10,11)(H3,8,9,12);1H3;/q;;-1;.
What are the key properties of 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium?
2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium has a molecular weight of 443.33 g/mol, XLogP of -2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-5-(azaniumylcarbonylamino)pentanoate;carbanide;4-phenylbutanoate;yttrium is sourced from PubChem (CID 161325990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).