tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C20H37BN2O6 — CID 167604011

IUPACtert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCNC(=O)[C@@H](CCCB1OC(C)(C)C(C)(C)O1)[C@H](NC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37BN2O6/c1-13(24)23-15(17(26)27-18(2,3)4)14(16(25)22-9)11-10-12-21-28-19(5,6)20(7,8)29-21/h14-15H,10-12H2,1-9H3,(H,22,25)(H,23,24)/t14-,15-/m0/s1
InChIKeyMNEXQVXURWHXQY-GJZGRUSLSA-N
MW412.34 g/mol
LogP2.07
Rot. Bonds8

About tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 167604011) has the molecular formula C20H37BN2O6 and a molecular weight of 412.34 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
PubChem CID167604011
Molecular FormulaC20H37BN2O6
Molecular Weight412.34 g/mol
Exact Mass412.27
IUPAC Nametert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCNC(=O)[C@@H](CCCB1OC(C)(C)C(C)(C)O1)[C@H](NC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37BN2O6/c1-13(24)23-15(17(26)27-18(2,3)4)14(16(25)22-9)11-10-12-21-28-19(5,6)20(7,8)29-21/h14-15H,10-12H2,1-9H3,(H,22,25)(H,23,24)/t14-,15-/m0/s1
InChIKeyMNEXQVXURWHXQY-GJZGRUSLSA-N
XLogP2.07
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 52.07
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

tert-butyl (2S,3S)-2-acetamido-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 167706309
3-[[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoic acid
CID 175729941
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
tert-butyl 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 155589049
tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(phenylmethoxycarbonylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 155589037
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
tert-butyl 2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 140831261
N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
CID 163343032
(2R,4R)-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid
CID 153335131
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 163353914
ditert-butyl 2-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate
CID 102026418
ditert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate
CID 154712539

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The IUPAC name of tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 167604011) is tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is CNC(=O)[C@@H](CCCB1OC(C)(C)C(C)(C)O1)[C@H](NC(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The InChIKey is MNEXQVXURWHXQY-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H37BN2O6/c1-13(24)23-15(17(26)27-18(2,3)4)14(16(25)22-9)11-10-12-21-28-19(5,6)20(7,8)29-21/h14-15H,10-12H2,1-9H3,(H,22,25)(H,23,24)/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 412.34 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-acetamido-3-(methylcarbamoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 167604011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).