methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

C14H25NO4 — CID 14081309

IUPACmethyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-10(2)9-11(7-8-12(16)18-6)15-13(17)19-14(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,17)/b8-7+/t11-/m1/s1
InChIKeyOSYXEAIPHIBUPE-WSKFYRRCSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds5

About methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate

methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (PubChem CID 14081309) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
PubChem CID14081309
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
SMILESCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-10(2)9-11(7-8-12(16)18-6)15-13(17)19-14(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,17)/b8-7+/t11-/m1/s1
InChIKeyOSYXEAIPHIBUPE-WSKFYRRCSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate
CID 10613136
Ethyl (2E,4S)-7-amino-4-[(tert-butoxycarbonyl)amino]-7-oxo-2-heptenoate
CID 6479817
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
(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
ethyl (E,5S)-4,4-difluoro-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate
CID 17748001
tert-butyl N-[(E,1S)-1-isobutyl-4-(methylamino)-4-oxo-but-2-enyl]carbamate
CID 71598213
Boc-dgV-OEt
CID 10084564
Methyl (2E,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-5-methyl-2-hexenoate
CID 46919142
methyl (Z,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tributylstannylhex-2-enoate
CID 139263802

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The IUPAC name of methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate (CID 14081309) is methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate.
What is the SMILES notation for methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The canonical SMILES for methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is COC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
The InChIKey is OSYXEAIPHIBUPE-WSKFYRRCSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10(2)9-11(7-8-12(16)18-6)15-13(17)19-14(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,15,17)/b8-7+/t11-/m1/s1.
What are the key properties of methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate?
methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoate is sourced from PubChem (CID 14081309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).