(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate

C10H12N2O3 — CID 6971244

IUPAC(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate
SMILESNc1ccccc1C(=O)C[C@@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1
InChIKeyYGPSJZOEDVAXAB-MRVPVSSYSA-N
MW208.22 g/mol
LogP-1.80
Rot. Bonds4

About (2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate

(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate (PubChem CID 6971244) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate
PubChem CID6971244
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate
SMILESNc1ccccc1C(=O)C[C@@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1
InChIKeyYGPSJZOEDVAXAB-MRVPVSSYSA-N
XLogP-1.80
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminobenzoate
CID 5459842
(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
CID 91602941
1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
CID 169433412
2-aminobenzoate;ethylazanium
CID 160595326
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472
4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
CID 130357697
(2R)-2-azaniumyl-3-(2-carbamoylphenyl)propanoate
CID 7146206
(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid
CID 54352244
1-(2-aminophenyl)but-3-yn-1-one
CID 64831983
4-amino-1-(2-aminophenyl)butan-1-one
CID 54530410
3-(2-aminophenyl)-3-oxopropanenitrile
CID 15723623
5-(2-aminophenyl)-5-oxopentanoic acid
CID 14382100

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate?
The IUPAC name of (2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate (CID 6971244) is (2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate?
The canonical SMILES for (2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate is Nc1ccccc1C(=O)C[C@@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate?
The InChIKey is YGPSJZOEDVAXAB-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1.
What are the key properties of (2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate?
(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate has a molecular weight of 208.22 g/mol, XLogP of -1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate is sourced from PubChem (CID 6971244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).