methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate

C15H26FN3O4 — CID 91616251

IUPACmethyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
SMILESCOC(=O)[C@H](CCC=C(F)C/N=C(\C)N)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26FN3O4/c1-10(17)18-9-11(16)7-6-8-12(13(20)22-5)19-14(21)23-15(2,3)4/h7,12H,6,8-9H2,1-5H3,(H2,17,18)(H,19,21)/t12-/m0/s1
InChIKeyHOYMWUPIQJGQPP-LBPRGKRZSA-N
MW331.39 g/mol
LogP2.06
Rot. Bonds7

About methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate

methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate (PubChem CID 91616251) has the molecular formula C15H26FN3O4 and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
PubChem CID91616251
Molecular FormulaC15H26FN3O4
Molecular Weight331.39 g/mol
Exact Mass331.19
IUPAC Namemethyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
SMILESCOC(=O)[C@H](CCC=C(F)C/N=C(\C)N)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26FN3O4/c1-10(17)18-9-11(16)7-6-8-12(13(20)22-5)19-14(21)23-15(2,3)4/h7,12H,6,8-9H2,1-5H3,(H2,17,18)(H,19,21)/t12-/m0/s1
InChIKeyHOYMWUPIQJGQPP-LBPRGKRZSA-N
XLogP2.06
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate
CID 91030934
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate
CID 24813413
tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 146158897
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The IUPAC name of methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate (CID 91616251) is methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate.
What is the SMILES notation for methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The canonical SMILES for methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate is COC(=O)[C@H](CCC=C(F)C/N=C(\C)N)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
The InChIKey is HOYMWUPIQJGQPP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26FN3O4/c1-10(17)18-9-11(16)7-6-8-12(13(20)22-5)19-14(21)23-15(2,3)4/h7,12H,6,8-9H2,1-5H3,(H2,17,18)(H,19,21)/t12-/m0/s1.
What are the key properties of methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate?
methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate has a molecular weight of 331.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate is sourced from PubChem (CID 91616251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).