(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate

C15H21NO7 — CID 169492797

IUPAC(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO7/c17-11-7-23-15(22,13(19)12(11)18)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)/t10-,11+,12+,13-,15+/m0/s1
InChIKeyCPXVOVGNKRERLG-IHWVXMPCSA-N
MW327.33 g/mol
LogP-4.29
Rot. Bonds6

About (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate

(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate (PubChem CID 169492797) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate
PubChem CID169492797
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO7/c17-11-7-23-15(22,13(19)12(11)18)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)/t10-,11+,12+,13-,15+/m0/s1
InChIKeyCPXVOVGNKRERLG-IHWVXMPCSA-N
XLogP-4.29
TPSA146.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 5-4.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate?
The IUPAC name of (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate (CID 169492797) is (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate.
What is the SMILES notation for (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate?
The canonical SMILES for (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate is O=C([O-])[C@H](Cc1ccccc1)[NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate?
The InChIKey is CPXVOVGNKRERLG-IHWVXMPCSA-N. The full InChI is InChI=1S/C15H21NO7/c17-11-7-23-15(22,13(19)12(11)18)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)/t10-,11+,12+,13-,15+/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate?
(2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate has a molecular weight of 327.33 g/mol, XLogP of -4.29, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate is sourced from PubChem (CID 169492797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).