(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate

C10H13NO4 — CID 59620882

IUPAC(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate
SMILES[NH3+][C@@H](Cc1ccc(O)c(CO)c1)C(=O)[O-]
InChIInChI=1S/C10H13NO4/c11-8(10(14)15)4-6-1-2-9(13)7(3-6)5-12/h1-3,8,12-13H,4-5,11H2,(H,14,15)/t8-/m0/s1
InChIKeyRDBXZNZJKNWRCZ-QMMMGPOBSA-N
MW211.22 g/mol
LogP-2.21
Rot. Bonds4

About (2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate

(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate (PubChem CID 59620882) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate
PubChem CID59620882
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate
SMILES[NH3+][C@@H](Cc1ccc(O)c(CO)c1)C(=O)[O-]
InChIInChI=1S/C10H13NO4/c11-8(10(14)15)4-6-1-2-9(13)7(3-6)5-12/h1-3,8,12-13H,4-5,11H2,(H,14,15)/t8-/m0/s1
InChIKeyRDBXZNZJKNWRCZ-QMMMGPOBSA-N
XLogP-2.21
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 90820561
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
actinium;[(2S)-1-(4-hydroxy-3-propylphenyl)-3-oxobutan-2-yl]azanium
CID 59124069
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
CID 7135682
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
CID 78442304

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate (CID 59620882) is (2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate is [NH3+][C@@H](Cc1ccc(O)c(CO)c1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate?
The InChIKey is RDBXZNZJKNWRCZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO4/c11-8(10(14)15)4-6-1-2-9(13)7(3-6)5-12/h1-3,8,12-13H,4-5,11H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate?
(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate has a molecular weight of 211.22 g/mol, XLogP of -2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate is sourced from PubChem (CID 59620882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).