[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

C22H37NO6 — CID 11122480

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCC(=O)C(C(C)=O)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C22H37NO6/c1-12(2)16-10-9-13(3)11-17(16)28-20(26)19(18(14(4)24)15(5)25)23-21(27)29-22(6,7)8/h12-13,16-19H,9-11H2,1-8H3,(H,23,27)/t13-,16+,17-,19+/m1/s1
InChIKeyVCPBVWCPASOJCU-TWILYEHCSA-N
MW411.54 g/mol
LogP3.68
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (PubChem CID 11122480) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
PubChem CID11122480
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCC(=O)C(C(C)=O)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C22H37NO6/c1-12(2)16-10-9-13(3)11-17(16)28-20(26)19(18(14(4)24)15(5)25)23-21(27)29-22(6,7)8/h12-13,16-19H,9-11H2,1-8H3,(H,23,27)/t13-,16+,17-,19+/m1/s1
InChIKeyVCPBVWCPASOJCU-TWILYEHCSA-N
XLogP3.68
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2,3-bis(tert-butylamino)butanedioate
CID 101239741
1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
CID 2750823
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate
CID 66339015
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 129275336
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (CID 11122480) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is CC(=O)C(C(C)=O)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The InChIKey is VCPBVWCPASOJCU-TWILYEHCSA-N. The full InChI is InChI=1S/C22H37NO6/c1-12(2)16-10-9-13(3)11-17(16)28-20(26)19(18(14(4)24)15(5)25)23-21(27)29-22(6,7)8/h12-13,16-19H,9-11H2,1-8H3,(H,23,27)/t13-,16+,17-,19+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate has a molecular weight of 411.54 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is sourced from PubChem (CID 11122480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).