(1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate

C24H39BClNO5 — CID 175083798

IUPAC(1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate
SMILESCC(C)C[C@@](C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(=O)OC(C)(C)CN
InChIInChI=1S/C24H39BClNO5/c1-16(2)13-24(9,20(28)30-21(3,4)14-27)15-29-19-11-10-17(12-18(19)26)25-31-22(5,6)23(7,8)32-25/h10-12,16H,13-15,27H2,1-9H3/t24-/m0/s1
InChIKeyOIQBVJKCGMYTDL-DEOSSOPVSA-N
MW467.84 g/mol
LogP4.35
Rot. Bonds9

About (1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate

(1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate (PubChem CID 175083798) has the molecular formula C24H39BClNO5 and a molecular weight of 467.84 g/mol. Its IUPAC name is (1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate.

Molecular Properties

Compound Name(1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate
PubChem CID175083798
Molecular FormulaC24H39BClNO5
Molecular Weight467.84 g/mol
Exact Mass467.26
IUPAC Name(1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate
SMILESCC(C)C[C@@](C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(=O)OC(C)(C)CN
InChIInChI=1S/C24H39BClNO5/c1-16(2)13-24(9,20(28)30-21(3,4)14-27)15-29-19-11-10-17(12-18(19)26)25-31-22(5,6)23(7,8)32-25/h10-12,16H,13-15,27H2,1-9H3/t24-/m0/s1
InChIKeyOIQBVJKCGMYTDL-DEOSSOPVSA-N
XLogP4.35
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.84
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate with MolForge

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Related Compounds

[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 150029218
2-[3-chloro-4-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 75486166
[1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 154466778
tert-butyl N-[(2S)-1-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140794469
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
CID 161196453
4-bromo-2-chlorophenol;4-bromo-2-chloro-1-(2,2,2-trifluoroethoxy)benzene;2-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane
CID 161286894
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate
CID 153012933
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
tert-butyl-[(1S)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]-dimethylsilane
CID 67429299

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate?
The IUPAC name of (1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate (CID 175083798) is (1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate.
What is the SMILES notation for (1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate?
The canonical SMILES for (1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate is CC(C)C[C@@](C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(=O)OC(C)(C)CN.
What is the InChIKey of (1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate?
The InChIKey is OIQBVJKCGMYTDL-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H39BClNO5/c1-16(2)13-24(9,20(28)30-21(3,4)14-27)15-29-19-11-10-17(12-18(19)26)25-31-22(5,6)23(7,8)32-25/h10-12,16H,13-15,27H2,1-9H3/t24-/m0/s1.
What are the key properties of (1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate?
(1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate has a molecular weight of 467.84 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-methylpropan-2-yl) (2S)-2-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-2,4-dimethylpentanoate is sourced from PubChem (CID 175083798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).