(2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate

C9H12N2O3 — CID 7019619

IUPAC(2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate
SMILESNc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O
InChIInChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m0/s1
InChIKeyPOGSZHUEECCEAP-ZETCQYMHSA-N
MW196.21 g/mol
LogP-2.12
Rot. Bonds3

About (2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate

(2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate (PubChem CID 7019619) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is (2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate.

Molecular Properties

Compound Name(2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate
PubChem CID7019619
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name(2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate
SMILESNc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O
InChIInChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m0/s1
InChIKeyPOGSZHUEECCEAP-ZETCQYMHSA-N
XLogP-2.12
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-2.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate?
The IUPAC name of (2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate (CID 7019619) is (2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate.
What is the SMILES notation for (2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate?
The canonical SMILES for (2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate is Nc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O.
What is the InChIKey of (2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate?
The InChIKey is POGSZHUEECCEAP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate?
(2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate has a molecular weight of 196.21 g/mol, XLogP of -2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-amino-4-hydroxyphenyl)-2-azaniumylpropanoate is sourced from PubChem (CID 7019619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).