[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H38N2O5 — CID 8735270

IUPAC[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC(C)(C)C1CCC(NC(=O)COC(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H38N2O5/c1-7-21(5,6)15-8-10-16(11-9-15)23-17(24)14-27-18(25)12-13-22-19(26)28-20(2,3)4/h15-16H,7-14H2,1-6H3,(H,22,26)(H,23,24)
InChIKeyFVUFVBNUPGUVRK-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.56
Rot. Bonds8

About [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 8735270) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID8735270
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Name[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCC(C)(C)C1CCC(NC(=O)COC(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H38N2O5/c1-7-21(5,6)15-8-10-16(11-9-15)23-17(24)14-27-18(25)12-13-22-19(26)28-20(2,3)4/h15-16H,7-14H2,1-6H3,(H,22,26)(H,23,24)
InChIKeyFVUFVBNUPGUVRK-UHFFFAOYSA-N
XLogP3.56
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 8735270) is [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCC(C)(C)C1CCC(NC(=O)COC(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FVUFVBNUPGUVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-7-21(5,6)15-8-10-16(11-9-15)23-17(24)14-27-18(25)12-13-22-19(26)28-20(2,3)4/h15-16H,7-14H2,1-6H3,(H,22,26)(H,23,24).
What are the key properties of [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 398.54 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 8735270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).