(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate

C9H11NO4 — CID 6971033

IUPAC(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]
InChIInChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKeyWTDRDQBEARUVNC-LURJTMIESA-N
MW197.19 g/mol
LogP-2.00
Rot. Bonds3

About (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate

(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 6971033) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID6971033
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-]
InChIInChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKeyWTDRDQBEARUVNC-LURJTMIESA-N
XLogP-2.00
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-2.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate (CID 6971033) is (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate is [NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is WTDRDQBEARUVNC-LURJTMIESA-N. The full InChI is InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate?
(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 197.19 g/mol, XLogP of -2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 6971033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).