tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid

C21H39NO9 — CID 158817898

IUPACtert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)[C@@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO4.C10H18O5/c1-7(2)8(9(13)14)6-12-10(15)16-11(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1-6H3/t8-;/m1./s1
InChIKeyIVMPGWLRDOFVHB-DDWIOCJRSA-N
MW449.54 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid (PubChem CID 158817898) has the molecular formula C21H39NO9 and a molecular weight of 449.54 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid.

Molecular Properties

Compound Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
PubChem CID158817898
Molecular FormulaC21H39NO9
Molecular Weight449.54 g/mol
Exact Mass449.26
IUPAC Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)[C@@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO4.C10H18O5/c1-7(2)8(9(13)14)6-12-10(15)16-11(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1-6H3/t8-;/m1./s1
InChIKeyIVMPGWLRDOFVHB-DDWIOCJRSA-N
XLogP4.74
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 51777226
2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanedioic acid
CID 119053739
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170324180
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 161081619
tert-butyl N-[(2S)-2-fluoro-3-methylbutyl]carbamate
CID 144625472
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate
CID 161111574
tert-butyl N-(2-amino-3-methylbutyl)carbamate
CID 71437538
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid (CID 158817898) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid.
What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)[C@@H](CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
The InChIKey is IVMPGWLRDOFVHB-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H21NO4.C10H18O5/c1-7(2)8(9(13)14)6-12-10(15)16-11(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1-6H3/t8-;/m1./s1.
What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid?
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid has a molecular weight of 449.54 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid is sourced from PubChem (CID 158817898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).