[(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid

C11H16BNO5 — CID 52948893

IUPAC[(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid
SMILESCOc1cccc(OC)c1C(=O)N[C@H](C)B(O)O
InChIInChI=1S/C11H16BNO5/c1-7(12(15)16)13-11(14)10-8(17-2)5-4-6-9(10)18-3/h4-7,15-16H,1-3H3,(H,13,14)/t7-/m1/s1
InChIKeyDXKXQRZEPYKFAT-SSDOTTSWSA-N
MW253.06 g/mol
LogP-0.17
Rot. Bonds5

About [(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid

[(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid (PubChem CID 52948893) has the molecular formula C11H16BNO5 and a molecular weight of 253.06 g/mol. Its IUPAC name is [(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid
PubChem CID52948893
Molecular FormulaC11H16BNO5
Molecular Weight253.06 g/mol
Exact Mass253.11
IUPAC Name[(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid
SMILESCOc1cccc(OC)c1C(=O)N[C@H](C)B(O)O
InChIInChI=1S/C11H16BNO5/c1-7(12(15)16)13-11(14)10-8(17-2)5-4-6-9(10)18-3/h4-7,15-16H,1-3H3,(H,13,14)/t7-/m1/s1
InChIKeyDXKXQRZEPYKFAT-SSDOTTSWSA-N
XLogP-0.17
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid?
The IUPAC name of [(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid (CID 52948893) is [(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid is COc1cccc(OC)c1C(=O)N[C@H](C)B(O)O.
What is the InChIKey of [(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid?
The InChIKey is DXKXQRZEPYKFAT-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16BNO5/c1-7(12(15)16)13-11(14)10-8(17-2)5-4-6-9(10)18-3/h4-7,15-16H,1-3H3,(H,13,14)/t7-/m1/s1.
What are the key properties of [(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid?
[(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid has a molecular weight of 253.06 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2,6-dimethoxybenzoyl)amino]ethyl]boronic acid is sourced from PubChem (CID 52948893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).