(2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate

C9H10ClNO3 — CID 6951085

IUPAC(2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(O)c(Cl)c1)C(=O)[O-]
InChIInChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
InChIKeyACWBBAGYTKWBCD-ZETCQYMHSA-N
MW215.64 g/mol
LogP-1.05
Rot. Bonds3

About (2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate

(2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate (PubChem CID 6951085) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate
PubChem CID6951085
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name(2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(O)c(Cl)c1)C(=O)[O-]
InChIInChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
InChIKeyACWBBAGYTKWBCD-ZETCQYMHSA-N
XLogP-1.05
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate (CID 6951085) is (2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate is [NH3+][C@@H](Cc1ccc(O)c(Cl)c1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate?
The InChIKey is ACWBBAGYTKWBCD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate?
(2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate has a molecular weight of 215.64 g/mol, XLogP of -1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(3-chloro-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 6951085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).