(2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate

C9H11NO3 — CID 6919633

IUPAC(2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate
SMILES[NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccccc1
InChIInChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1
InChIKeyVHVGNTVUSQUXPS-YUMQZZPRSA-N
MW181.19 g/mol
LogP-1.92
Rot. Bonds3

About (2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate

(2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate (PubChem CID 6919633) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name(2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate
PubChem CID6919633
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate
SMILES[NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccccc1
InChIInChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1
InChIKeyVHVGNTVUSQUXPS-YUMQZZPRSA-N
XLogP-1.92
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate?
The IUPAC name of (2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate (CID 6919633) is (2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for (2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for (2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate is [NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccccc1.
What is the InChIKey of (2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate?
The InChIKey is VHVGNTVUSQUXPS-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate?
(2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate has a molecular weight of 181.19 g/mol, XLogP of -1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azaniumyl-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 6919633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).