[(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid

C17H26BNO4S — CID 158391911

IUPAC[(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid
SMILESCB(O)[C@@H](CC(=O)C(Cc1ccccc1)NS(C)(=O)=O)CC1CC1
InChIInChI=1S/C17H26BNO4S/c1-18(21)15(10-14-8-9-14)12-17(20)16(19-24(2,22)23)11-13-6-4-3-5-7-13/h3-7,14-16,19,21H,8-12H2,1-2H3/t15-,16?/m1/s1
InChIKeyHXURDMIBRSHQLK-AAFJCEBUSA-N
MW351.28 g/mol
LogP1.89
Rot. Bonds10

About [(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid

[(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid (PubChem CID 158391911) has the molecular formula C17H26BNO4S and a molecular weight of 351.28 g/mol. Its IUPAC name is [(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid
PubChem CID158391911
Molecular FormulaC17H26BNO4S
Molecular Weight351.28 g/mol
Exact Mass351.17
IUPAC Name[(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid
SMILESCB(O)[C@@H](CC(=O)C(Cc1ccccc1)NS(C)(=O)=O)CC1CC1
InChIInChI=1S/C17H26BNO4S/c1-18(21)15(10-14-8-9-14)12-17(20)16(19-24(2,22)23)11-13-6-4-3-5-7-13/h3-7,14-16,19,21H,8-12H2,1-2H3/t15-,16?/m1/s1
InChIKeyHXURDMIBRSHQLK-AAFJCEBUSA-N
XLogP1.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-phenylpropanoic acid;(2R)-2-(methanesulfonamido)-3-phenylpropanoic acid
CID 22867971
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 110347396
chloromethyl (2S)-2-(methanesulfonamido)-3-phenylpropanoate
CID 174358903
(1S,2S,6R,8S)-4-[(1R)-1-amino-2-cyclopropylethyl]-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-2-amine;N-[(5R)-5-[(1S,2S,6R,8S)-2-amino-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6-cyclopropyl-3-oxo-1-phenylhexan-2-yl]methanesulfonamide;2-(methanesulfonamido)-3-phenylpropanoic acid;2,2,2-trifluoroacetate
CID 159556793
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
N-cyclopropyl-2-(ethylsulfonylamino)-3-phenylpropanamide
CID 51107382
(2R)-2-(1-cyclopentylpropan-2-ylamino)-3-phenylpropanoic acid
CID 122037865
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexyl)amino]propanoic acid
CID 122037958
(2R)-2-(cyclohexylsulfonylamino)-3-phenylpropanoic acid
CID 104901982
[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid
CID 160779588

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid?
The IUPAC name of [(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid (CID 158391911) is [(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid.
What is the SMILES notation for [(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid?
The canonical SMILES for [(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid is CB(O)[C@@H](CC(=O)C(Cc1ccccc1)NS(C)(=O)=O)CC1CC1.
What is the InChIKey of [(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid?
The InChIKey is HXURDMIBRSHQLK-AAFJCEBUSA-N. The full InChI is InChI=1S/C17H26BNO4S/c1-18(21)15(10-14-8-9-14)12-17(20)16(19-24(2,22)23)11-13-6-4-3-5-7-13/h3-7,14-16,19,21H,8-12H2,1-2H3/t15-,16?/m1/s1.
What are the key properties of [(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid?
[(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid has a molecular weight of 351.28 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid is sourced from PubChem (CID 158391911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).