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

C10H13NO3 — CID 7085768

IUPAC(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
SMILES[NH3+][C@@H](Cc1ccc(CO)cc1)C(=O)[O-]
InChIInChI=1S/C10H13NO3/c11-9(10(13)14)5-7-1-3-8(6-12)4-2-7/h1-4,9,12H,5-6,11H2,(H,13,14)/t9-/m0/s1
InChIKeyOXNUZCWFCJRJSU-VIFPVBQESA-N
MW195.22 g/mol
LogP-1.92
Rot. Bonds4

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

(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate (PubChem CID 7085768) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
PubChem CID7085768
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
SMILES[NH3+][C@@H](Cc1ccc(CO)cc1)C(=O)[O-]
InChIInChI=1S/C10H13NO3/c11-9(10(13)14)5-7-1-3-8(6-12)4-2-7/h1-4,9,12H,5-6,11H2,(H,13,14)/t9-/m0/s1
InChIKeyOXNUZCWFCJRJSU-VIFPVBQESA-N
XLogP-1.92
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
CID 7135682
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
(2R)-2-azaniumyl-3-(4-chlorophenyl)propanoate
CID 6918890
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
(2S)-2-azaniumyl-3-[4-(2,3-dioxobutyl)phenyl]propanoate
CID 58271791
(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate
CID 59620882
(2R)-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
CID 40520293
(2S)-2-azaniumyl-3-[4-(1,1-difluoro-2-oxopropyl)phenyl]propanoate
CID 59658371
(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
CID 6946679
2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate
CID 58185738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate (CID 7085768) is (2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate is [NH3+][C@@H](Cc1ccc(CO)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate?
The InChIKey is OXNUZCWFCJRJSU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO3/c11-9(10(13)14)5-7-1-3-8(6-12)4-2-7/h1-4,9,12H,5-6,11H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate?
(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate has a molecular weight of 195.22 g/mol, XLogP of -1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate is sourced from PubChem (CID 7085768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).