5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)

C26H36N2O7 — CID 23291525

IUPAC5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)
SMILESNCCc1ccccc1.NCCc1ccccc1.O=C(O)CCCC(=O)OC(=O)CCCC(=O)O
InChIInChI=1S/C10H14O7.2C8H11N/c11-7(12)3-1-5-9(15)17-10(16)6-2-4-8(13)14;2*9-7-6-8-4-2-1-3-5-8/h1-6H2,(H,11,12)(H,13,14);2*1-5H,6-7,9H2
InChIKeyQLGCSZIXFOQYSG-UHFFFAOYSA-N
MW488.58 g/mol
LogP2.94
Rot. Bonds12

About 5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)

5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine) (PubChem CID 23291525) has the molecular formula C26H36N2O7 and a molecular weight of 488.58 g/mol. Its IUPAC name is 5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine).

Molecular Properties

Compound Name5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)
PubChem CID23291525
Molecular FormulaC26H36N2O7
Molecular Weight488.58 g/mol
Exact Mass488.25
IUPAC Name5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)
SMILESNCCc1ccccc1.NCCc1ccccc1.O=C(O)CCCC(=O)OC(=O)CCCC(=O)O
InChIInChI=1S/C10H14O7.2C8H11N/c11-7(12)3-1-5-9(15)17-10(16)6-2-4-8(13)14;2*9-7-6-8-4-2-1-3-5-8/h1-6H2,(H,11,12)(H,13,14);2*1-5H,6-7,9H2
InChIKeyQLGCSZIXFOQYSG-UHFFFAOYSA-N
XLogP2.94
TPSA170.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
2-phenylethanamine;3-sulfinopropanoic acid
CID 21155030
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
15-phenylpentadecanoic acid
CID 2737151
carbamoyl 3-phenylpropanoate
CID 56614916
propanoyl 3-phenylpropanoate
CID 19437711
4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 173277158
acetyl 5-phenylpentanoate
CID 173141097
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
azane;2-phenylethanamine
CID 23506485
bis(3-phenylpropyl) hexanedioate
CID 59854363
benzyl 4-phenylbutanoate
CID 11961623

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)?
The IUPAC name of 5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine) (CID 23291525) is 5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine).
What is the SMILES notation for 5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)?
The canonical SMILES for 5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine) is NCCc1ccccc1.NCCc1ccccc1.O=C(O)CCCC(=O)OC(=O)CCCC(=O)O.
What is the InChIKey of 5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)?
The InChIKey is QLGCSZIXFOQYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7.2C8H11N/c11-7(12)3-1-5-9(15)17-10(16)6-2-4-8(13)14;2*9-7-6-8-4-2-1-3-5-8/h1-6H2,(H,11,12)(H,13,14);2*1-5H,6-7,9H2.
What are the key properties of 5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)?
5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine) has a molecular weight of 488.58 g/mol, XLogP of 2.94, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine) is sourced from PubChem (CID 23291525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).