tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate

C27H41BN2O6 — CID 177241593

IUPACtert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate
SMILESCC(C)(C)OC(=O)[C@H](C[C@H](C(N)=O)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O)C(C)(C)C
InChIInChI=1S/C27H41BN2O6/c1-24(2,3)19(23(33)34-25(4,5)6)14-20(21(29)31)30-15-16-13-17(11-12-18(16)22(30)32)28-35-26(7,8)27(9,10)36-28/h11-13,19-20H,14-15H2,1-10H3,(H2,29,31)/t19-,20+/m0/s1
InChIKeySXLFHYYGVWXESZ-VQTJNVASSA-N
MW500.45 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate

tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate (PubChem CID 177241593) has the molecular formula C27H41BN2O6 and a molecular weight of 500.45 g/mol. Its IUPAC name is tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate
PubChem CID177241593
Molecular FormulaC27H41BN2O6
Molecular Weight500.45 g/mol
Exact Mass500.31
IUPAC Nametert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate
SMILESCC(C)(C)OC(=O)[C@H](C[C@H](C(N)=O)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O)C(C)(C)C
InChIInChI=1S/C27H41BN2O6/c1-24(2,3)19(23(33)34-25(4,5)6)14-20(21(29)31)30-15-16-13-17(11-12-18(16)22(30)32)28-35-26(7,8)27(9,10)36-28/h11-13,19-20H,14-15H2,1-10H3,(H2,29,31)/t19-,20+/m0/s1
InChIKeySXLFHYYGVWXESZ-VQTJNVASSA-N
XLogP3.19
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate with MolForge

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Related Compounds

(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]propanoic acid
CID 150071899
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate
CID 170983553
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579626
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
tert-butyl 4-[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 134562547
tert-butyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]azetidine-1-carboxylate
CID 164578951
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
tert-butyl (2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156758348
tert-butyl 3-[6-[2-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
CID 168895387

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate?
The IUPAC name of tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate (CID 177241593) is tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate.
What is the SMILES notation for tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate?
The canonical SMILES for tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate is CC(C)(C)OC(=O)[C@H](C[C@H](C(N)=O)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate?
The InChIKey is SXLFHYYGVWXESZ-VQTJNVASSA-N. The full InChI is InChI=1S/C27H41BN2O6/c1-24(2,3)19(23(33)34-25(4,5)6)14-20(21(29)31)30-15-16-13-17(11-12-18(16)22(30)32)28-35-26(7,8)27(9,10)36-28/h11-13,19-20H,14-15H2,1-10H3,(H2,29,31)/t19-,20+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate?
tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate has a molecular weight of 500.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate is sourced from PubChem (CID 177241593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).