(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid

C10H11BrN2O3 — CID 91602941

IUPAC(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
SMILESNc1ccccc1C(=O)C[C@H](NBr)C(=O)O
InChIInChI=1S/C10H11BrN2O3/c11-13-8(10(15)16)5-9(14)6-3-1-2-4-7(6)12/h1-4,8,13H,5,12H2,(H,15,16)/t8-/m0/s1
InChIKeyBNSDEGXSMDNWJB-QMMMGPOBSA-N
MW287.11 g/mol
LogP1.19
Rot. Bonds5

About (2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid

(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid (PubChem CID 91602941) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is (2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
PubChem CID91602941
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
SMILESNc1ccccc1C(=O)C[C@H](NBr)C(=O)O
InChIInChI=1S/C10H11BrN2O3/c11-13-8(10(15)16)5-9(14)6-3-1-2-4-7(6)12/h1-4,8,13H,5,12H2,(H,15,16)/t8-/m0/s1
InChIKeyBNSDEGXSMDNWJB-QMMMGPOBSA-N
XLogP1.19
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
CID 130357697
(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid
CID 54352244
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 59065081
2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide
CID 160574202
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane
CID 142212831
methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate
CID 171088537
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472
(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate
CID 6971244
1-(2-aminophenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 2749537
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
5-(2-aminophenyl)-5-oxopentanoic acid
CID 14382100
N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide
CID 171088550

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid (CID 91602941) is (2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid is Nc1ccccc1C(=O)C[C@H](NBr)C(=O)O.
What is the InChIKey of (2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid?
The InChIKey is BNSDEGXSMDNWJB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c11-13-8(10(15)16)5-9(14)6-3-1-2-4-7(6)12/h1-4,8,13H,5,12H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid?
(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid has a molecular weight of 287.11 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid is sourced from PubChem (CID 91602941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).