(2S)-2-(benzylazaniumyl)pentanedioate

C12H14NO4- — CID 86295075

IUPAC(2S)-2-(benzylazaniumyl)pentanedioate
SMILESO=C([O-])CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H15NO4/c14-11(15)7-6-10(12(16)17)13-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17)/p-1/t10-/m0/s1
InChIKeyIHSNQUNHINYDDN-JTQLQIEISA-M
MW236.25 g/mol
LogP-2.60
Rot. Bonds7

About (2S)-2-(benzylazaniumyl)pentanedioate

(2S)-2-(benzylazaniumyl)pentanedioate (PubChem CID 86295075) has the molecular formula C12H14NO4- and a molecular weight of 236.25 g/mol. Its IUPAC name is (2S)-2-(benzylazaniumyl)pentanedioate.

Molecular Properties

Compound Name(2S)-2-(benzylazaniumyl)pentanedioate
PubChem CID86295075
Molecular FormulaC12H14NO4-
Molecular Weight236.25 g/mol
Exact Mass236.09
IUPAC Name(2S)-2-(benzylazaniumyl)pentanedioate
SMILESO=C([O-])CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H15NO4/c14-11(15)7-6-10(12(16)17)13-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17)/p-1/t10-/m0/s1
InChIKeyIHSNQUNHINYDDN-JTQLQIEISA-M
XLogP-2.60
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(furan-2-ylmethylazaniumyl)pentanedioate
CID 7018217
(3R)-3-(benzylazaniumyl)butanoate
CID 7015141
(2S)-2-(methylazaniumyl)-3-phenylpropanoate
CID 6951134
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
(2S,3S)-2-(benzylazaniumyl)-3-methylpentanoate
CID 6994932
2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015
(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate
CID 7034999
amino(benzyl)azanium acetate
CID 157138793
(4R)-4-azaniumyl-5-oxo-5-phenylmethoxypentanoate
CID 7019727
2-(2-phenylethyl)propanedioate
CID 21465102
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylazaniumyl)pentanedioate?
The IUPAC name of (2S)-2-(benzylazaniumyl)pentanedioate (CID 86295075) is (2S)-2-(benzylazaniumyl)pentanedioate.
What is the SMILES notation for (2S)-2-(benzylazaniumyl)pentanedioate?
The canonical SMILES for (2S)-2-(benzylazaniumyl)pentanedioate is O=C([O-])CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-(benzylazaniumyl)pentanedioate?
The InChIKey is IHSNQUNHINYDDN-JTQLQIEISA-M. The full InChI is InChI=1S/C12H15NO4/c14-11(15)7-6-10(12(16)17)13-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-(benzylazaniumyl)pentanedioate?
(2S)-2-(benzylazaniumyl)pentanedioate has a molecular weight of 236.25 g/mol, XLogP of -2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylazaniumyl)pentanedioate is sourced from PubChem (CID 86295075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).