4-amino-5-(3-bromoanilino)-5-oxopentanoic acid

C11H13BrN2O3 — CID 64895596

IUPAC4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H13BrN2O3/c12-7-2-1-3-8(6-7)14-11(17)9(13)4-5-10(15)16/h1-3,6,9H,4-5,13H2,(H,14,17)(H,15,16)
InChIKeyAUHOIUICDJHTGJ-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.58
Rot. Bonds5

About 4-amino-5-(3-bromoanilino)-5-oxopentanoic acid

4-amino-5-(3-bromoanilino)-5-oxopentanoic acid (PubChem CID 64895596) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 4-amino-5-(3-bromoanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
PubChem CID64895596
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H13BrN2O3/c12-7-2-1-3-8(6-7)14-11(17)9(13)4-5-10(15)16/h1-3,6,9H,4-5,13H2,(H,14,17)(H,15,16)
InChIKeyAUHOIUICDJHTGJ-UHFFFAOYSA-N
XLogP1.58
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-amino-5-(3-bromoanilino)-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid
CID 64888717
4-amino-5-[3-(2-methoxyethoxy)anilino]-5-oxopentanoic acid
CID 64890275
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid
CID 82867308
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
4-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 64895789
2-(aminomethyl)-N-(3-bromophenyl)-3-methylbutanamide
CID 65226098
4-[(3-bromophenyl)carbamoyloxy]butanoic acid
CID 154612010
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670393
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746367
N-(3-bromophenyl)-N'-[2-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]heptanediamide
CID 91971301

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-bromoanilino)-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(3-bromoanilino)-5-oxopentanoic acid (CID 64895596) is 4-amino-5-(3-bromoanilino)-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(3-bromoanilino)-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(3-bromoanilino)-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 4-amino-5-(3-bromoanilino)-5-oxopentanoic acid?
The InChIKey is AUHOIUICDJHTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c12-7-2-1-3-8(6-7)14-11(17)9(13)4-5-10(15)16/h1-3,6,9H,4-5,13H2,(H,14,17)(H,15,16).
What are the key properties of 4-amino-5-(3-bromoanilino)-5-oxopentanoic acid?
4-amino-5-(3-bromoanilino)-5-oxopentanoic acid has a molecular weight of 301.14 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-bromoanilino)-5-oxopentanoic acid is sourced from PubChem (CID 64895596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).