(2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide

C20H32BFN2O4 — CID 168920074

IUPAC(2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
SMILESCOC[C@@H](N)C(=O)N[C@@H](CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H32BFN2O4/c1-19(2)20(3,4)28-21(27-19)17(24-18(25)16(23)13-26-5)8-6-7-14-9-11-15(22)12-10-14/h9-12,16-17H,6-8,13,23H2,1-5H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyPGMYQXOLCKROMS-SJORKVTESA-N
MW394.30 g/mol
LogP2.24
Rot. Bonds9

About (2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide

(2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide (PubChem CID 168920074) has the molecular formula C20H32BFN2O4 and a molecular weight of 394.30 g/mol. Its IUPAC name is (2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
PubChem CID168920074
Molecular FormulaC20H32BFN2O4
Molecular Weight394.30 g/mol
Exact Mass394.24
IUPAC Name(2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide
SMILESCOC[C@@H](N)C(=O)N[C@@H](CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H32BFN2O4/c1-19(2)20(3,4)28-21(27-19)17(24-18(25)16(23)13-26-5)8-6-7-14-9-11-15(22)12-10-14/h9-12,16-17H,6-8,13,23H2,1-5H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyPGMYQXOLCKROMS-SJORKVTESA-N
XLogP2.24
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide
CID 166448080
tert-butyl N-[(2S)-1-[[(2S,3R)-3-ethoxy-1-[(2S)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 68265275
tert-butyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 68265580
1-[(2R)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxamide
CID 70332006
tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 77445153
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 77445295
(2S)-N-[(2S,3R)-3-ethoxy-1-oxo-1-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide
CID 89839397
tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 129044118
(2S,3R)-2-amino-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 129044119
tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 168920178
ethyl N-[(1R)-2-[[[(2S)-1-amino-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]amino]methoxy]-2-methylcyclopropyl]-N-methylcarbamate
CID 173897001
[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
CID 174049878

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide?
The IUPAC name of (2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide (CID 168920074) is (2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide.
What is the SMILES notation for (2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide?
The canonical SMILES for (2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide is COC[C@@H](N)C(=O)N[C@@H](CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide?
The InChIKey is PGMYQXOLCKROMS-SJORKVTESA-N. The full InChI is InChI=1S/C20H32BFN2O4/c1-19(2)20(3,4)28-21(27-19)17(24-18(25)16(23)13-26-5)8-6-7-14-9-11-15(22)12-10-14/h9-12,16-17H,6-8,13,23H2,1-5H3,(H,24,25)/t16-,17+/m1/s1.
What are the key properties of (2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide?
(2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide has a molecular weight of 394.30 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-3-methoxypropanamide is sourced from PubChem (CID 168920074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).