[(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

C22H30BN3O4 — CID 44583022

IUPAC[(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1)B(O)O
InChIInChI=1S/C22H30BN3O4/c1-16(2)13-20(23(29)30)26-21(27)19(14-17-9-5-3-6-10-17)25-22(28)24-15-18-11-7-4-8-12-18/h3-12,16,19-20,29-30H,13-15H2,1-2H3,(H,26,27)(H2,24,25,28)/t19-,20-/m0/s1
InChIKeySTAOAQFVLBKEQI-PMACEKPBSA-N
MW411.31 g/mol
LogP1.64
Rot. Bonds10

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

[(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 44583022) has the molecular formula C22H30BN3O4 and a molecular weight of 411.31 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID44583022
Molecular FormulaC22H30BN3O4
Molecular Weight411.31 g/mol
Exact Mass411.23
IUPAC Name[(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1)B(O)O
InChIInChI=1S/C22H30BN3O4/c1-16(2)13-20(23(29)30)26-21(27)19(14-17-9-5-3-6-10-17)25-22(28)24-15-18-11-7-4-8-12-18/h3-12,16,19-20,29-30H,13-15H2,1-2H3,(H,26,27)(H2,24,25,28)/t19-,20-/m0/s1
InChIKeySTAOAQFVLBKEQI-PMACEKPBSA-N
XLogP1.64
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 51.64
H-Bond Donors ≤ 55
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-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 44583022) is [(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is STAOAQFVLBKEQI-PMACEKPBSA-N. The full InChI is InChI=1S/C22H30BN3O4/c1-16(2)13-20(23(29)30)26-21(27)19(14-17-9-5-3-6-10-17)25-22(28)24-15-18-11-7-4-8-12-18/h3-12,16,19-20,29-30H,13-15H2,1-2H3,(H,26,27)(H2,24,25,28)/t19-,20-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 411.31 g/mol, XLogP of 1.64, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 44583022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).