(2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate

C11H12N2O4 — CID 25202092

IUPAC(2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate
SMILES[NH3+][C@@H](CC(=O)c1ccccc1NC=O)C(=O)[O-]
InChIInChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1
InChIKeyBYHJHXPTQMMKCA-QMMMGPOBSA-N
MW236.23 g/mol
LogP-1.81
Rot. Bonds6

About (2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate

(2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate (PubChem CID 25202092) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate
PubChem CID25202092
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name(2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate
SMILES[NH3+][C@@H](CC(=O)c1ccccc1NC=O)C(=O)[O-]
InChIInChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1
InChIKeyBYHJHXPTQMMKCA-QMMMGPOBSA-N
XLogP-1.81
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate?
The IUPAC name of (2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate (CID 25202092) is (2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate is [NH3+][C@@H](CC(=O)c1ccccc1NC=O)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate?
The InChIKey is BYHJHXPTQMMKCA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate?
(2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate has a molecular weight of 236.23 g/mol, XLogP of -1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-(2-formamidophenyl)-4-oxobutanoate is sourced from PubChem (CID 25202092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).