(2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid

C14H17BrN2O4 — CID 164946639

IUPAC(2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CCCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrN2O4/c15-10-6-4-9(5-7-10)2-1-3-13(19)17-11(14(20)21)8-12(16)18/h4-7,11H,1-3,8H2,(H2,16,18)(H,17,19)(H,20,21)/t11-/m1/s1
InChIKeyVRZHKETUQBKIPG-LLVKDONJSA-N
MW357.20 g/mol
LogP1.22
Rot. Bonds8

About (2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid (PubChem CID 164946639) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is (2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid
PubChem CID164946639
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name(2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CCCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H17BrN2O4/c15-10-6-4-9(5-7-10)2-1-3-13(19)17-11(14(20)21)8-12(16)18/h4-7,11H,1-3,8H2,(H2,16,18)(H,17,19)(H,20,21)/t11-/m1/s1
InChIKeyVRZHKETUQBKIPG-LLVKDONJSA-N
XLogP1.22
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid (CID 164946639) is (2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)CCCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid?
The InChIKey is VRZHKETUQBKIPG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c15-10-6-4-9(5-7-10)2-1-3-13(19)17-11(14(20)21)8-12(16)18/h4-7,11H,1-3,8H2,(H2,16,18)(H,17,19)(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid has a molecular weight of 357.20 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[4-(4-bromophenyl)butanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 164946639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).