[(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid

C22H29BN2O4 — CID 45139577

IUPAC[(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1ccc(C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H29BN2O4/c1-15(2)13-20(23(28)29)25-21(26)14-19(17-11-9-16(3)10-12-17)24-22(27)18-7-5-4-6-8-18/h4-12,15,19-20,28-29H,13-14H2,1-3H3,(H,24,27)(H,25,26)/t19?,20-/m0/s1
InChIKeyVEIKJSASZTVAQF-ANYOKISRSA-N
MW396.30 g/mol
LogP2.40
Rot. Bonds9

About [(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 45139577) has the molecular formula C22H29BN2O4 and a molecular weight of 396.30 g/mol. Its IUPAC name is [(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID45139577
Molecular FormulaC22H29BN2O4
Molecular Weight396.30 g/mol
Exact Mass396.22
IUPAC Name[(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1ccc(C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H29BN2O4/c1-15(2)13-20(23(28)29)25-21(26)14-19(17-11-9-16(3)10-12-17)24-22(27)18-7-5-4-6-8-18/h4-12,15,19-20,28-29H,13-14H2,1-3H3,(H,24,27)(H,25,26)/t19?,20-/m0/s1
InChIKeyVEIKJSASZTVAQF-ANYOKISRSA-N
XLogP2.40
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid (CID 45139577) is [(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid is Cc1ccc(C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of [(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is VEIKJSASZTVAQF-ANYOKISRSA-N. The full InChI is InChI=1S/C22H29BN2O4/c1-15(2)13-20(23(28)29)25-21(26)14-19(17-11-9-16(3)10-12-17)24-22(27)18-7-5-4-6-8-18/h4-12,15,19-20,28-29H,13-14H2,1-3H3,(H,24,27)(H,25,26)/t19?,20-/m0/s1.
What are the key properties of [(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 396.30 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[3-benzamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 45139577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).