methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate

C11H20FN3O2 — CID 91030934

IUPACmethyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate
SMILESCOC(=O)[C@@](C)(N)CCC=C(F)C/N=C(\C)N
InChIInChI=1S/C11H20FN3O2/c1-8(13)15-7-9(12)5-4-6-11(2,14)10(16)17-3/h5H,4,6-7,14H2,1-3H3,(H2,13,15)/t11-/m0/s1
InChIKeyNZLYYDOTNZUYIR-NSHDSACASA-N
MW245.30 g/mol
LogP0.89
Rot. Bonds6

About methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate

methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate (PubChem CID 91030934) has the molecular formula C11H20FN3O2 and a molecular weight of 245.30 g/mol. Its IUPAC name is methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate
PubChem CID91030934
Molecular FormulaC11H20FN3O2
Molecular Weight245.30 g/mol
Exact Mass245.15
IUPAC Namemethyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate
SMILESCOC(=O)[C@@](C)(N)CCC=C(F)C/N=C(\C)N
InChIInChI=1S/C11H20FN3O2/c1-8(13)15-7-9(12)5-4-6-11(2,14)10(16)17-3/h5H,4,6-7,14H2,1-3H3,(H2,13,15)/t11-/m0/s1
InChIKeyNZLYYDOTNZUYIR-NSHDSACASA-N
XLogP0.89
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate
CID 74047291
methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride
CID 175236282
(Z,2R)-2-amino-7-(1-aminoethylideneamino)-2,6-dimethylhept-5-enoic acid
CID 147848709
methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 91616251
methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate
CID 91226011
methyl 2-amino-6-fluoro-2-methyl-7-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)hept-5-enoate
CID 74047288
N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid
CID 142831813
(E)-2-amino-7-(1-aminoethylideneamino)-2-methylhept-5-enoate
CID 22314568
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
(2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
CID 90740068
(E,2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
CID 57464321
methyl 2-amino-6-hydroxy-2-methylhexanoate
CID 88883524

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate?
The IUPAC name of methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate (CID 91030934) is methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate.
What is the SMILES notation for methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate?
The canonical SMILES for methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate is COC(=O)[C@@](C)(N)CCC=C(F)C/N=C(\C)N.
What is the InChIKey of methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate?
The InChIKey is NZLYYDOTNZUYIR-NSHDSACASA-N. The full InChI is InChI=1S/C11H20FN3O2/c1-8(13)15-7-9(12)5-4-6-11(2,14)10(16)17-3/h5H,4,6-7,14H2,1-3H3,(H2,13,15)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate?
methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate has a molecular weight of 245.30 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate is sourced from PubChem (CID 91030934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).