ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate

C14H24N2O5 — CID 6479817

IUPACethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O5/c1-5-20-12(18)9-7-10(6-8-11(15)17)16-13(19)21-14(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H2,15,17)(H,16,19)/b9-7+/t10-/m0/s1
InChIKeyULHFBSRHJYALPT-PCYYEKQGSA-N
MW300.36 g/mol
LogP1.26
Rot. Bonds7

About ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate (PubChem CID 6479817) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
PubChem CID6479817
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Nameethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O5/c1-5-20-12(18)9-7-10(6-8-11(15)17)16-13(19)21-14(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H2,15,17)(H,16,19)/b9-7+/t10-/m0/s1
InChIKeyULHFBSRHJYALPT-PCYYEKQGSA-N
XLogP1.26
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.26
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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Related Compounds

methyl (E)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
CID 44320555
ethyl (E)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
CID 44320584
ethyl (E,4S)-6-methyl-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]hept-2-enoate
CID 44386658
(e)-Ethyl 4-(t-butoxycarbonylamino)-6-methylhept-2-enoate
CID 5365141
Ethyl (2E,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-pentenoate
CID 10243501
Ethyl (2E)-4-[(tert-butoxycarbonyl)amino]-6-methyl-2-heptenoate
CID 13713645
Boc-dgV-OEt
CID 10084564
ethyl (S)-5-((tert-butoxycarbonyl)amino)cyclohexa-1,3-diene-1-carboxylate
CID 11666173
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 134863933
ethyl (E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 5365175
methyl (2E,4S)-4-({[(1,1-dimethylethyl)oxy]carbonyl}amino)-6-methyl-2-heptenoate
CID 14081309
ethyl (E,4S,5R)-4-iodo-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-2-enoate
CID 12024746

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate (CID 6479817) is ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The InChIKey is ULHFBSRHJYALPT-PCYYEKQGSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-5-20-12(18)9-7-10(6-8-11(15)17)16-13(19)21-14(2,3)4/h7,9-10H,5-6,8H2,1-4H3,(H2,15,17)(H,16,19)/b9-7+/t10-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate has a molecular weight of 300.36 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate is sourced from PubChem (CID 6479817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).