[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid

C7H17BN2O3 — CID 25132160

IUPAC[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIInChI=1S/C7H17BN2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6,12-13H,9H2,1-3H3,(H,10,11)/t5-,6-/m0/s1
InChIKeySHQGMGKBRGBIGM-WDSKDSINSA-N
MW188.04 g/mol
LogP-1.51
Rot. Bonds4

About [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid

[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid (PubChem CID 25132160) has the molecular formula C7H17BN2O3 and a molecular weight of 188.04 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid
PubChem CID25132160
Molecular FormulaC7H17BN2O3
Molecular Weight188.04 g/mol
Exact Mass188.13
IUPAC Name[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIInChI=1S/C7H17BN2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6,12-13H,9H2,1-3H3,(H,10,11)/t5-,6-/m0/s1
InChIKeySHQGMGKBRGBIGM-WDSKDSINSA-N
XLogP-1.51
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.04
LogP ≤ 5-1.51
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-3-methylbutanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid (CID 25132160) is [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid?
The InChIKey is SHQGMGKBRGBIGM-WDSKDSINSA-N. The full InChI is InChI=1S/C7H17BN2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6,12-13H,9H2,1-3H3,(H,10,11)/t5-,6-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid?
[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]boronic acid has a molecular weight of 188.04 g/mol, XLogP of -1.51, 4 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-3-methylbutanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 25132160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).