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

C13H27BN2O3 — CID 53362845

IUPAC[(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)C1CCCCC1)B(O)O
InChIInChI=1S/C13H27BN2O3/c1-9(2)8-11(14(18)19)16-13(17)12(15)10-6-4-3-5-7-10/h9-12,18-19H,3-8,15H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyOMBCGKUAZIDBJP-RYUDHWBXSA-N
MW270.18 g/mol
LogP0.44
Rot. Bonds6

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

[(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 53362845) has the molecular formula C13H27BN2O3 and a molecular weight of 270.18 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid
PubChem CID53362845
Molecular FormulaC13H27BN2O3
Molecular Weight270.18 g/mol
Exact Mass270.21
IUPAC Name[(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)C1CCCCC1)B(O)O
InChIInChI=1S/C13H27BN2O3/c1-9(2)8-11(14(18)19)16-13(17)12(15)10-6-4-3-5-7-10/h9-12,18-19H,3-8,15H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyOMBCGKUAZIDBJP-RYUDHWBXSA-N
XLogP0.44
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 50.44
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)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid (CID 53362845) is [(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](N)C1CCCCC1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is OMBCGKUAZIDBJP-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H27BN2O3/c1-9(2)8-11(14(18)19)16-13(17)12(15)10-6-4-3-5-7-10/h9-12,18-19H,3-8,15H2,1-2H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 270.18 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 53362845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).