(2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate

C10H12N2O4 — CID 51377238

IUPAC(2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate
SMILESNc1c(O)cccc1C(=O)C[C@@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m1/s1
InChIKeyVCKPUUFAIGNJHC-ZCFIWIBFSA-N
MW224.22 g/mol
LogP-2.09
Rot. Bonds4

About (2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate

(2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate (PubChem CID 51377238) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate
PubChem CID51377238
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate
SMILESNc1c(O)cccc1C(=O)C[C@@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m1/s1
InChIKeyVCKPUUFAIGNJHC-ZCFIWIBFSA-N
XLogP-2.09
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate?
The IUPAC name of (2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate (CID 51377238) is (2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate?
The canonical SMILES for (2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate is Nc1c(O)cccc1C(=O)C[C@@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate?
The InChIKey is VCKPUUFAIGNJHC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m1/s1.
What are the key properties of (2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate?
(2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate has a molecular weight of 224.22 g/mol, XLogP of -2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate is sourced from PubChem (CID 51377238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).