[(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

C22H28BFN2O5 — CID 164524618

IUPAC[(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1ccc(F)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C22H28BFN2O5/c1-14(2)11-20(23(29)30)26-22(28)18(12-15-7-5-4-6-8-15)25-21(27)17-13-16(24)9-10-19(17)31-3/h4-10,13-14,18,20,29-30H,11-12H2,1-3H3,(H,25,27)(H,26,28)/t18-,20-/m0/s1
InChIKeyNULQBKAXJRXMGQ-ICSRJNTNSA-N
MW430.29 g/mol
LogP1.72
Rot. Bonds10

About [(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 164524618) has the molecular formula C22H28BFN2O5 and a molecular weight of 430.29 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID164524618
Molecular FormulaC22H28BFN2O5
Molecular Weight430.29 g/mol
Exact Mass430.21
IUPAC Name[(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1ccc(F)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C22H28BFN2O5/c1-14(2)11-20(23(29)30)26-22(28)18(12-15-7-5-4-6-8-15)25-21(27)17-13-16(24)9-10-19(17)31-3/h4-10,13-14,18,20,29-30H,11-12H2,1-3H3,(H,25,27)(H,26,28)/t18-,20-/m0/s1
InChIKeyNULQBKAXJRXMGQ-ICSRJNTNSA-N
XLogP1.72
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic 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 [(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 164524618) is [(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is COc1ccc(F)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is NULQBKAXJRXMGQ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H28BFN2O5/c1-14(2)11-20(23(29)30)26-22(28)18(12-15-7-5-4-6-8-15)25-21(27)17-13-16(24)9-10-19(17)31-3/h4-10,13-14,18,20,29-30H,11-12H2,1-3H3,(H,25,27)(H,26,28)/t18-,20-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 430.29 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(5-fluoro-2-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 164524618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).