[(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid

C22H22BNO3 — CID 53326811

IUPAC[(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid
SMILESC[C@@H](NC(=O)c1ccccc1C(c1ccccc1)c1ccccc1)B(O)O
InChIInChI=1S/C22H22BNO3/c1-16(23(26)27)24-22(25)20-15-9-8-14-19(20)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21,26-27H,1H3,(H,24,25)/t16-/m1/s1
InChIKeyFWJRXKORWPGITO-MRXNPFEDSA-N
MW359.23 g/mol
LogP3.00
Rot. Bonds6

About [(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid

[(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid (PubChem CID 53326811) has the molecular formula C22H22BNO3 and a molecular weight of 359.23 g/mol. Its IUPAC name is [(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid
PubChem CID53326811
Molecular FormulaC22H22BNO3
Molecular Weight359.23 g/mol
Exact Mass359.17
IUPAC Name[(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid
SMILESC[C@@H](NC(=O)c1ccccc1C(c1ccccc1)c1ccccc1)B(O)O
InChIInChI=1S/C22H22BNO3/c1-16(23(26)27)24-22(25)20-15-9-8-14-19(20)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21,26-27H,1H3,(H,24,25)/t16-/m1/s1
InChIKeyFWJRXKORWPGITO-MRXNPFEDSA-N
XLogP3.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N,2-di(propan-2-yl)benzamide
CID 14972595
1-(2-benzhydrylphenyl)-2-phenylethane-1,2-dione
CID 159953362
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
N-(1-phenylethyl)-2-sulfanylbenzamide
CID 113218601
[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid
CID 53324253
N-(1,1-diphenylpropan-2-yl)-2-fluorobenzamide
CID 46432015
2-methyl-N-[(R)-(2-methylphenyl)-phenylmethyl]benzamide
CID 28578946
N-hydroxy-2-propan-2-ylbenzamide
CID 147875920
2-[[(1S)-1-phenylethyl]carbamoyl]benzoate
CID 6929624
2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 22396198

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid?
The IUPAC name of [(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid (CID 53326811) is [(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid is C[C@@H](NC(=O)c1ccccc1C(c1ccccc1)c1ccccc1)B(O)O.
What is the InChIKey of [(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid?
The InChIKey is FWJRXKORWPGITO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22BNO3/c1-16(23(26)27)24-22(25)20-15-9-8-14-19(20)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,21,26-27H,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of [(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid?
[(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid has a molecular weight of 359.23 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2-benzhydrylbenzoyl)amino]ethyl]boronic acid is sourced from PubChem (CID 53326811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).