ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H29NO4 — CID 10590284

IUPACethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-20-14(18)13(11-12-9-7-6-8-10-12)17-15(19)21-16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyFCBUOFSIROCOAA-ZDUSSCGKSA-N
MW299.41 g/mol
LogP3.41
Rot. Bonds5

About ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10590284) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10590284
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nameethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-5-20-14(18)13(11-12-9-7-6-8-10-12)17-15(19)21-16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyFCBUOFSIROCOAA-ZDUSSCGKSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10590284) is ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FCBUOFSIROCOAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-20-14(18)13(11-12-9-7-6-8-10-12)17-15(19)21-16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,19)/t13-/m0/s1.
What are the key properties of ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 299.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10590284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).