sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid

C38H41N2NaO8 — CID 163727242

IUPACsodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.NCCCCC([NH3+])C(=O)[O-].[Na+]
InChIInChI=1S/2C16H14O3.C6H14N2O2.Na/c2*1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-4-2-1-3-5(8)6(9)10;/h2*2-11H,1H3,(H,18,19);5H,1-4,7-8H2,(H,9,10);/q;;;+1/p-1
InChIKeyQPAQXOTVOONWTO-UHFFFAOYSA-M
MW676.74 g/mol
LogP-0.64
Rot. Bonds13

About sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid

sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid (PubChem CID 163727242) has the molecular formula C38H41N2NaO8 and a molecular weight of 676.74 g/mol. Its IUPAC name is sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid.

Molecular Properties

Compound Namesodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid
PubChem CID163727242
Molecular FormulaC38H41N2NaO8
Molecular Weight676.74 g/mol
Exact Mass676.28
IUPAC Namesodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.NCCCCC([NH3+])C(=O)[O-].[Na+]
InChIInChI=1S/2C16H14O3.C6H14N2O2.Na/c2*1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-4-2-1-3-5(8)6(9)10;/h2*2-11H,1H3,(H,18,19);5H,1-4,7-8H2,(H,9,10);/q;;;+1/p-1
InChIKeyQPAQXOTVOONWTO-UHFFFAOYSA-M
XLogP-0.64
TPSA205.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.74
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid?
The IUPAC name of sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid (CID 163727242) is sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid.
What is the SMILES notation for sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid?
The canonical SMILES for sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid is CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.NCCCCC([NH3+])C(=O)[O-].[Na+].
What is the InChIKey of sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid?
The InChIKey is QPAQXOTVOONWTO-UHFFFAOYSA-M. The full InChI is InChI=1S/2C16H14O3.C6H14N2O2.Na/c2*1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-4-2-1-3-5(8)6(9)10;/h2*2-11H,1H3,(H,18,19);5H,1-4,7-8H2,(H,9,10);/q;;;+1/p-1.
What are the key properties of sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid?
sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid has a molecular weight of 676.74 g/mol, XLogP of -0.64, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid is sourced from PubChem (CID 163727242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).