4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid

C16H16BrNO4 — CID 119201012

IUPAC4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid
SMILESCc1cc(Br)oc1C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H16BrNO4/c1-10-9-13(17)22-15(10)16(21)18-12(7-8-14(19)20)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyFBGFEKOLKVCHGL-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.69
Rot. Bonds6

About 4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid

4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid (PubChem CID 119201012) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid
PubChem CID119201012
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid
SMILESCc1cc(Br)oc1C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H16BrNO4/c1-10-9-13(17)22-15(10)16(21)18-12(7-8-14(19)20)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyFBGFEKOLKVCHGL-UHFFFAOYSA-N
XLogP3.69
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic 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-[(5-bromo-4-methoxythiophene-2-carbonyl)amino]-4-phenylbutanoic acid
CID 120518926
(2S)-2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 119361264
4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 120686328
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
5-bromo-3-methyl-N-octan-2-ylfuran-2-carboxamide
CID 55824302
(4S)-4-[(2-methylpyrimidine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 99644169
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-4-phenylbutanoic acid
CID 119201090
4-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 75383586
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
CID 62680099
2-[(5-bromo-3-methylfuran-2-carbonyl)amino]-2-cyclopropylacetic acid
CID 119213277

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid (CID 119201012) is 4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid is Cc1cc(Br)oc1C(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is FBGFEKOLKVCHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-10-9-13(17)22-15(10)16(21)18-12(7-8-14(19)20)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid?
4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 366.21 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-methylfuran-2-carbonyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 119201012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).