ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate

C16H26N2O6 — CID 59043354

IUPACethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate
SMILESCCOC(=O)C=C[C@H](C[C@@H]1OCCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O6/c1-5-22-13(19)7-6-11(18-15(21)24-16(2,3)4)10-12-14(20)17-8-9-23-12/h6-7,11-12H,5,8-10H2,1-4H3,(H,17,20)(H,18,21)/t11-,12+/m1/s1
InChIKeySUNFBYMVVIYTDO-NEPJUHHUSA-N
MW342.39 g/mol
LogP0.90
Rot. Bonds6

About ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate

ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate (PubChem CID 59043354) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate
PubChem CID59043354
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Nameethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate
SMILESCCOC(=O)C=C[C@H](C[C@@H]1OCCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O6/c1-5-22-13(19)7-6-11(18-15(21)24-16(2,3)4)10-12-14(20)17-8-9-23-12/h6-7,11-12H,5,8-10H2,1-4H3,(H,17,20)(H,18,21)/t11-,12+/m1/s1
InChIKeySUNFBYMVVIYTDO-NEPJUHHUSA-N
XLogP0.90
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate?
The IUPAC name of ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate (CID 59043354) is ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate.
What is the SMILES notation for ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate?
The canonical SMILES for ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate is CCOC(=O)C=C[C@H](C[C@@H]1OCCNC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate?
The InChIKey is SUNFBYMVVIYTDO-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-5-22-13(19)7-6-11(18-15(21)24-16(2,3)4)10-12-14(20)17-8-9-23-12/h6-7,11-12H,5,8-10H2,1-4H3,(H,17,20)(H,18,21)/t11-,12+/m1/s1.
What are the key properties of ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate?
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate has a molecular weight of 342.39 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S)-3-oxomorpholin-2-yl]pent-2-enoate is sourced from PubChem (CID 59043354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).