(2S,3R)-2-azaniumyl-3-phenylpentanedioate

C11H12NO4- — CID 7086103

IUPAC(2S,3R)-2-azaniumyl-3-phenylpentanedioate
SMILES[NH3+][C@H](C(=O)[O-])[C@H](CC(=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO4/c12-10(11(15)16)8(6-9(13)14)7-4-2-1-3-5-7/h1-5,8,10H,6,12H2,(H,13,14)(H,15,16)/p-1/t8-,10+/m1/s1
InChIKeyUXEDFOHTFRNIJS-SCZZXKLOSA-M
MW222.22 g/mol
LogP-2.73
Rot. Bonds5

About (2S,3R)-2-azaniumyl-3-phenylpentanedioate

(2S,3R)-2-azaniumyl-3-phenylpentanedioate (PubChem CID 7086103) has the molecular formula C11H12NO4- and a molecular weight of 222.22 g/mol. Its IUPAC name is (2S,3R)-2-azaniumyl-3-phenylpentanedioate.

Molecular Properties

Compound Name(2S,3R)-2-azaniumyl-3-phenylpentanedioate
PubChem CID7086103
Molecular FormulaC11H12NO4-
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name(2S,3R)-2-azaniumyl-3-phenylpentanedioate
SMILES[NH3+][C@H](C(=O)[O-])[C@H](CC(=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO4/c12-10(11(15)16)8(6-9(13)14)7-4-2-1-3-5-7/h1-5,8,10H,6,12H2,(H,13,14)(H,15,16)/p-1/t8-,10+/m1/s1
InChIKeyUXEDFOHTFRNIJS-SCZZXKLOSA-M
XLogP-2.73
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-2.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-3,4-diphenylbutanoate
CID 20501978
(2R,3R)-2-azaniumyl-3-phenylbutanoate
CID 6951461
4-oxo-3-phenylpentanoate
CID 78435368
(3S)-3-phenylbutanoate
CID 6950118
sodium 3-amino-3-phenylpropanoate
CID 67838286
(2S,3S)-2-azaniumyl-4,4-difluoro-3-phenylbutanoate
CID 7345418
(2R)-2-[(S)-hydroxy(phenyl)methyl]butanedioate
CID 6945466
(2S)-2-bromo-2-phenylacetate
CID 7000043
(2S,3S)-2-azaniumyl-3-benzhydryloxybutanoate
CID 134931543
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858
3-phenyl-3-triphenylphosphaniumylpropanoate
CID 11189067
[(2S,3S)-4-carboxy-1-fluoro-3-phenylbutan-2-yl]azanium
CID 91928909

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-azaniumyl-3-phenylpentanedioate?
The IUPAC name of (2S,3R)-2-azaniumyl-3-phenylpentanedioate (CID 7086103) is (2S,3R)-2-azaniumyl-3-phenylpentanedioate.
What is the SMILES notation for (2S,3R)-2-azaniumyl-3-phenylpentanedioate?
The canonical SMILES for (2S,3R)-2-azaniumyl-3-phenylpentanedioate is [NH3+][C@H](C(=O)[O-])[C@H](CC(=O)[O-])c1ccccc1.
What is the InChIKey of (2S,3R)-2-azaniumyl-3-phenylpentanedioate?
The InChIKey is UXEDFOHTFRNIJS-SCZZXKLOSA-M. The full InChI is InChI=1S/C11H13NO4/c12-10(11(15)16)8(6-9(13)14)7-4-2-1-3-5-7/h1-5,8,10H,6,12H2,(H,13,14)(H,15,16)/p-1/t8-,10+/m1/s1.
What are the key properties of (2S,3R)-2-azaniumyl-3-phenylpentanedioate?
(2S,3R)-2-azaniumyl-3-phenylpentanedioate has a molecular weight of 222.22 g/mol, XLogP of -2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-azaniumyl-3-phenylpentanedioate is sourced from PubChem (CID 7086103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).