(2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride

C21H36BClN2O5S — CID 174051976

IUPAC(2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
SMILESCC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@H](N)CCS(C)(=O)=O)OC1(C)C.Cl
InChIInChI=1S/C21H35BN2O5S.ClH/c1-20(2)21(3,4)29-22(28-20)18(13-9-12-16-10-7-6-8-11-16)24-19(25)17(23)14-15-30(5,26)27;/h6-8,10-11,17-18H,9,12-15,23H2,1-5H3,(H,24,25);1H/t17-,18+;/m1./s1
InChIKeyWZYPQHQCTJTRBZ-URBRKQAFSA-N
MW474.86 g/mol
LogP2.31
Rot. Bonds10

About (2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride

(2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride (PubChem CID 174051976) has the molecular formula C21H36BClN2O5S and a molecular weight of 474.86 g/mol. Its IUPAC name is (2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
PubChem CID174051976
Molecular FormulaC21H36BClN2O5S
Molecular Weight474.86 g/mol
Exact Mass474.21
IUPAC Name(2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
SMILESCC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@H](N)CCS(C)(=O)=O)OC1(C)C.Cl
InChIInChI=1S/C21H35BN2O5S.ClH/c1-20(2)21(3,4)29-22(28-20)18(13-9-12-16-10-7-6-8-11-16)24-19(25)17(23)14-15-30(5,26)27;/h6-8,10-11,17-18H,9,12-15,23H2,1-5H3,(H,24,25);1H/t17-,18+;/m1./s1
InChIKeyWZYPQHQCTJTRBZ-URBRKQAFSA-N
XLogP2.31
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.86
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride
CID 168920260
(2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
CID 168919976
2-amino-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-pyrrolidin-1-ylbutanamide
CID 174052083
2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide
CID 174050996
2-(methylamino)-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pentanamide
CID 174059811
(2R)-2-amino-N-[(1R)-4-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
CID 168920134
[1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamic acid
CID 174052185
(2R)-2-amino-N-[(1R)-4-(3-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
CID 168920131
[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl] carbamate
CID 174052042
tert-butyl N-[(2R)-1-oxo-3-phenylmethoxy-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]carbamate
CID 175904136
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide
CID 174060660
(2R)-2-amino-3-methoxy-N-[(1R)-3-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide;hydrochloride
CID 168920099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride?
The IUPAC name of (2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride (CID 174051976) is (2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride.
What is the SMILES notation for (2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride?
The canonical SMILES for (2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride is CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)[C@H](N)CCS(C)(=O)=O)OC1(C)C.Cl.
What is the InChIKey of (2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride?
The InChIKey is WZYPQHQCTJTRBZ-URBRKQAFSA-N. The full InChI is InChI=1S/C21H35BN2O5S.ClH/c1-20(2)21(3,4)29-22(28-20)18(13-9-12-16-10-7-6-8-11-16)24-19(25)17(23)14-15-30(5,26)27;/h6-8,10-11,17-18H,9,12-15,23H2,1-5H3,(H,24,25);1H/t17-,18+;/m1./s1.
What are the key properties of (2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride?
(2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride has a molecular weight of 474.86 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride is sourced from PubChem (CID 174051976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).