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

C24H45BN2O7 — CID 167706309

IUPACtert-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
SMILESCC(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](CCCB1OC(C)(C)C(C)(C)O1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H45BN2O7/c1-16(28)27-18(19(29)31-21(2,3)4)17(15-26-20(30)32-22(5,6)7)13-12-14-25-33-23(8,9)24(10,11)34-25/h17-18H,12-15H2,1-11H3,(H,26,30)(H,27,28)/t17-,18-/m0/s1
InChIKeyIZICMJLWGMIFQC-ROUUACIJSA-N
MW484.44 g/mol
LogP3.85
Rot. Bonds9

About 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

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 (PubChem CID 167706309) has the molecular formula C24H45BN2O7 and a molecular weight of 484.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167706309
Molecular FormulaC24H45BN2O7
Molecular Weight484.44 g/mol
Exact Mass484.33
IUPAC Nametert-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
SMILESCC(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](CCCB1OC(C)(C)C(C)(C)O1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H45BN2O7/c1-16(28)27-18(19(29)31-21(2,3)4)17(15-26-20(30)32-22(5,6)7)13-12-14-25-33-23(8,9)24(10,11)34-25/h17-18H,12-15H2,1-11H3,(H,26,30)(H,27,28)/t17-,18-/m0/s1
InChIKeyIZICMJLWGMIFQC-ROUUACIJSA-N
XLogP3.85
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
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 3-[(carbamoylamino)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 155589049
tert-butyl N-[2-acetamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 130120378
tert-butyl N-(5-acetamido-6-amino-6-oxohexyl)carbamate
CID 87998149
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
tert-butyl N-[(2R)-2-amino-3-oxobutyl]carbamate
CID 170234011
tert-butyl N-[(1R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
CID 167729474
tert-butyl N-[3-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]carbamate
CID 102730540
tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate
CID 42637652

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H](C(=O)OC(C)(C)C)[C@@H](CCCB1OC(C)(C)C(C)(C)O1)CNC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is IZICMJLWGMIFQC-ROUUACIJSA-N. The full InChI is InChI=1S/C24H45BN2O7/c1-16(28)27-18(19(29)31-21(2,3)4)17(15-26-20(30)32-22(5,6)7)13-12-14-25-33-23(8,9)24(10,11)34-25/h17-18H,12-15H2,1-11H3,(H,26,30)(H,27,28)/t17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.44 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167706309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).