(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

C10H12N2O4 — CID 11811

IUPAC(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
SMILESNc1c(O)cccc1C(=O)C[C@H](N)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-/m0/s1
InChIKeyVCKPUUFAIGNJHC-LURJTMIESA-N
MW224.22 g/mol
LogP-0.04
Rot. Bonds4

About (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid (PubChem CID 11811) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
PubChem CID11811
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid
SMILESNc1c(O)cccc1C(=O)C[C@H](N)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-/m0/s1
InChIKeyVCKPUUFAIGNJHC-LURJTMIESA-N
XLogP-0.04
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
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 (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid (CID 11811) is (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid is Nc1c(O)cccc1C(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid?
The InChIKey is VCKPUUFAIGNJHC-LURJTMIESA-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-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid?
(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid has a molecular weight of 224.22 g/mol, XLogP of -0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 11811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).