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

C15H23BN2O3 — CID 163814511

IUPAC[(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)C1(N)C[C@H]1c1ccccc1)B(O)O
InChIInChI=1S/C15H23BN2O3/c1-10(2)8-13(16(20)21)18-14(19)15(17)9-12(15)11-6-4-3-5-7-11/h3-7,10,12-13,20-21H,8-9,17H2,1-2H3,(H,18,19)/t12-,13-,15?/m0/s1
InChIKeyNQDBMEVTOBENMT-QNIGDANOSA-N
MW290.17 g/mol
LogP0.41
Rot. Bonds6

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

[(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid (PubChem CID 163814511) has the molecular formula C15H23BN2O3 and a molecular weight of 290.17 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid
PubChem CID163814511
Molecular FormulaC15H23BN2O3
Molecular Weight290.17 g/mol
Exact Mass290.18
IUPAC Name[(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)C1(N)C[C@H]1c1ccccc1)B(O)O
InChIInChI=1S/C15H23BN2O3/c1-10(2)8-13(16(20)21)18-14(19)15(17)9-12(15)11-6-4-3-5-7-11/h3-7,10,12-13,20-21H,8-9,17H2,1-2H3,(H,18,19)/t12-,13-,15?/m0/s1
InChIKeyNQDBMEVTOBENMT-QNIGDANOSA-N
XLogP0.41
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 50.41
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-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid (CID 163814511) is [(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)C1(N)C[C@H]1c1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is NQDBMEVTOBENMT-QNIGDANOSA-N. The full InChI is InChI=1S/C15H23BN2O3/c1-10(2)8-13(16(20)21)18-14(19)15(17)9-12(15)11-6-4-3-5-7-11/h3-7,10,12-13,20-21H,8-9,17H2,1-2H3,(H,18,19)/t12-,13-,15?/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 290.17 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-1-amino-2-phenylcyclopropanecarbonyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 163814511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).