tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate

C25H36N2O8 — CID 102032416

IUPACtert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate
SMILESCOc1ccc2c(c1)C(=O)[C@@](C(=O)OC(C)(C)C)(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H36N2O8/c1-22(2,3)33-19(29)25(14-15-11-12-16(32-10)13-17(15)18(25)28)27(21(31)35-24(7,8)9)26-20(30)34-23(4,5)6/h11-13H,14H2,1-10H3,(H,26,30)/t25-/m0/s1
InChIKeyRWIUOCQYPZUJFL-VWLOTQADSA-N
MW492.57 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate

tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate (PubChem CID 102032416) has the molecular formula C25H36N2O8 and a molecular weight of 492.57 g/mol. Its IUPAC name is tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate
PubChem CID102032416
Molecular FormulaC25H36N2O8
Molecular Weight492.57 g/mol
Exact Mass492.25
IUPAC Nametert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate
SMILESCOc1ccc2c(c1)C(=O)[C@@](C(=O)OC(C)(C)C)(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2
InChIInChI=1S/C25H36N2O8/c1-22(2,3)33-19(29)25(14-15-11-12-16(32-10)13-17(15)18(25)28)27(21(31)35-24(7,8)9)26-20(30)34-23(4,5)6/h11-13H,14H2,1-10H3,(H,26,30)/t25-/m0/s1
InChIKeyRWIUOCQYPZUJFL-VWLOTQADSA-N
XLogP4.19
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate (CID 102032416) is tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate is COc1ccc2c(c1)C(=O)[C@@](C(=O)OC(C)(C)C)(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate?
The InChIKey is RWIUOCQYPZUJFL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H36N2O8/c1-22(2,3)33-19(29)25(14-15-11-12-16(32-10)13-17(15)18(25)28)27(21(31)35-24(7,8)9)26-20(30)34-23(4,5)6/h11-13H,14H2,1-10H3,(H,26,30)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate has a molecular weight of 492.57 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 102032416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).