(2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid

C9H15F2N3O2 — CID 90740068

IUPAC(2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
SMILESC/C(N)=N\CC(F)=C(F)C[C@](C)(N)C(=O)O
InChIInChI=1S/C9H15F2N3O2/c1-5(12)14-4-7(11)6(10)3-9(2,13)8(15)16/h3-4,13H2,1-2H3,(H2,12,14)(H,15,16)/t9-/m0/s1
InChIKeyBUZWJCAEJCWJHC-VIFPVBQESA-N
MW235.23 g/mol
LogP0.71
Rot. Bonds5

About (2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid

(2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid (PubChem CID 90740068) has the molecular formula C9H15F2N3O2 and a molecular weight of 235.23 g/mol. Its IUPAC name is (2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
PubChem CID90740068
Molecular FormulaC9H15F2N3O2
Molecular Weight235.23 g/mol
Exact Mass235.11
IUPAC Name(2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
SMILESC/C(N)=N\CC(F)=C(F)C[C@](C)(N)C(=O)O
InChIInChI=1S/C9H15F2N3O2/c1-5(12)14-4-7(11)6(10)3-9(2,13)8(15)16/h3-4,13H2,1-2H3,(H2,12,14)(H,15,16)/t9-/m0/s1
InChIKeyBUZWJCAEJCWJHC-VIFPVBQESA-N
XLogP0.71
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.71
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'}

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Related Compounds

(E,2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
CID 57464321
(E,2R)-2-amino-7-(1-aminoethylideneamino)-5-fluoro-2,6-dimethylhept-5-enoic acid;dihydrochloride;hydrofluoride
CID 160755401
(Z,2R)-2-amino-7-(1-aminoethylideneamino)-2,6-dimethylhept-5-enoic acid
CID 147848709
2-amino-2-methyl-4-oxopentanoic acid
CID 22140646
(Z)-2-amino-6-(1-aminoethylideneamino)-2-methylhex-4-enoic acid;methane
CID 157301795
2-amino-3-fluoro-2-methylpropanoic acid
CID 10898956
(Z)-2-amino-7-(1-aminoethylideneamino)-3,4-difluoro-2-methylhept-3-enoic acid
CID 59898074
2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid
CID 10448902
(2S)-2-amino-2-methylbutanoic acid
CID 6971276
N'-(2-oxopropyl)ethanimidamide
CID 59630572
2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride
CID 10470504
methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate
CID 91030934

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid?
The IUPAC name of (2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid (CID 90740068) is (2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid.
What is the SMILES notation for (2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid?
The canonical SMILES for (2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid is C/C(N)=N\CC(F)=C(F)C[C@](C)(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid?
The InChIKey is BUZWJCAEJCWJHC-VIFPVBQESA-N. The full InChI is InChI=1S/C9H15F2N3O2/c1-5(12)14-4-7(11)6(10)3-9(2,13)8(15)16/h3-4,13H2,1-2H3,(H2,12,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid?
(2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid has a molecular weight of 235.23 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid is sourced from PubChem (CID 90740068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).