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

C15H26N2O5 — CID 59038128

IUPACethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(=O)NC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-6-21-13(19)10-8-11(7-9-12(18)16-5)17-14(20)22-15(2,3)4/h8,10-11H,6-7,9H2,1-5H3,(H,16,18)(H,17,20)/b10-8+/t11-/m0/s1
InChIKeyXXUFNZUVAKHZCD-UQSGXBNBSA-N
MW314.38 g/mol
LogP1.53
Rot. Bonds7

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

ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate (PubChem CID 59038128) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
PubChem CID59038128
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nameethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(=O)NC)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O5/c1-6-21-13(19)10-8-11(7-9-12(18)16-5)17-14(20)22-15(2,3)4/h8,10-11H,6-7,9H2,1-5H3,(H,16,18)(H,17,20)/b10-8+/t11-/m0/s1
InChIKeyXXUFNZUVAKHZCD-UQSGXBNBSA-N
XLogP1.53
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Ethyl (2E,4S)-7-amino-4-[(tert-butoxycarbonyl)amino]-7-oxo-2-heptenoate
CID 6479817
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate (CID 59038128) is ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(=O)NC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The InChIKey is XXUFNZUVAKHZCD-UQSGXBNBSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-6-21-13(19)10-8-11(7-9-12(18)16-5)17-14(20)22-15(2,3)4/h8,10-11H,6-7,9H2,1-5H3,(H,16,18)(H,17,20)/b10-8+/t11-/m0/s1.
What are the key properties of ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 1.53, 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-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate is sourced from PubChem (CID 59038128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).