ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C13H22N2O5 — CID 171354154

IUPACethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)C(N)=O
InChIInChI=1S/C13H22N2O5/c1-6-19-11(17)9(7-8(2)10(14)16)15-12(18)20-13(3,4)5/h9H,2,6-7H2,1,3-5H3,(H2,14,16)(H,15,18)/t9-/m0/s1
InChIKeyZNMBOMMMNVULFX-VIFPVBQESA-N
MW286.33 g/mol
LogP0.87
Rot. Bonds6

About ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 171354154) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID171354154
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Nameethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)C(N)=O
InChIInChI=1S/C13H22N2O5/c1-6-19-11(17)9(7-8(2)10(14)16)15-12(18)20-13(3,4)5/h9H,2,6-7H2,1,3-5H3,(H2,14,16)(H,15,18)/t9-/m0/s1
InChIKeyZNMBOMMMNVULFX-VIFPVBQESA-N
XLogP0.87
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 171354154) is ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)C(N)=O.
What is the InChIKey of ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is ZNMBOMMMNVULFX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N2O5/c1-6-19-11(17)9(7-8(2)10(14)16)15-12(18)20-13(3,4)5/h9H,2,6-7H2,1,3-5H3,(H2,14,16)(H,15,18)/t9-/m0/s1.
What are the key properties of ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 286.33 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 171354154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).