(E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride

C11H23Cl2F2N3O2 — CID 160755401

IUPAC(E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride
SMILESC/C(N)=N\C/C(C)=C(/F)CC[C@@](C)(N)C(=O)O.Cl.Cl.F
InChIInChI=1S/C11H20FN3O2.2ClH.FH/c1-7(6-15-8(2)13)9(12)4-5-11(3,14)10(16)17;;;/h4-6,14H2,1-3H3,(H2,13,15)(H,16,17);3*1H/b9-7+;;;/t11-;;;/m1.../s1
InChIKeyRTLVFMAKVIZOPF-AOIKEBBPSA-N
MW338.23 g/mol
LogP2.19
Rot. Bonds6

About (E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride

(E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride (PubChem CID 160755401) has the molecular formula C11H23Cl2F2N3O2 and a molecular weight of 338.23 g/mol. Its IUPAC name is (E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride.

Molecular Properties

Compound Name(E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride
PubChem CID160755401
Molecular FormulaC11H23Cl2F2N3O2
Molecular Weight338.23 g/mol
Exact Mass337.11
IUPAC Name(E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride
SMILESC/C(N)=N\C/C(C)=C(/F)CC[C@@](C)(N)C(=O)O.Cl.Cl.F
InChIInChI=1S/C11H20FN3O2.2ClH.FH/c1-7(6-15-8(2)13)9(12)4-5-11(3,14)10(16)17;;;/h4-6,14H2,1-3H3,(H2,13,15)(H,16,17);3*1H/b9-7+;;;/t11-;;;/m1.../s1
InChIKeyRTLVFMAKVIZOPF-AOIKEBBPSA-N
XLogP2.19
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride 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

(E,2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
CID 57464321
(2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
CID 90740068
(Z,2R)-2-amino-7-(1-aminoethylideneamino)-2,6-dimethylhept-5-enoic acid
CID 147848709
(Z)-2-amino-7-(1-aminoethylideneamino)-3,4-difluoro-2-methylhept-3-enoic acid
CID 59898074
(Z)-2-amino-6-(1-aminoethylideneamino)-2-methylhex-4-enoic acid;methane
CID 157301795
methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate
CID 91030934
methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate;dihydrochloride
CID 175236282
2,7-diamino-2,7-dimethyloctanedioic acid
CID 18936054
2-amino-3-fluoro-2-methylpropanoic acid
CID 10898956
2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride
CID 10470504
methyl 2-amino-7-(1-aminoethylideneamino)-5-fluoro-2-methylhept-5-enoate
CID 74047291
2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid
CID 72590955

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride?
The IUPAC name of (E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride (CID 160755401) is (E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride.
What is the SMILES notation for (E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride?
The canonical SMILES for (E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride is C/C(N)=N\C/C(C)=C(/F)CC[C@@](C)(N)C(=O)O.Cl.Cl.F.
What is the InChIKey of (E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride?
The InChIKey is RTLVFMAKVIZOPF-AOIKEBBPSA-N. The full InChI is InChI=1S/C11H20FN3O2.2ClH.FH/c1-7(6-15-8(2)13)9(12)4-5-11(3,14)10(16)17;;;/h4-6,14H2,1-3H3,(H2,13,15)(H,16,17);3*1H/b9-7+;;;/t11-;;;/m1.../s1.
What are the key properties of (E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride?
(E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride has a molecular weight of 338.23 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride is sourced from PubChem (CID 160755401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).