(2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid

C5H9F3N4O2 — CID 118493031

IUPAC(2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid
SMILESNC(N)=N[C@H]([C@H](N)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H9F3N4O2/c6-5(7,8)2(12-4(10)11)1(9)3(13)14/h1-2H,9H2,(H,13,14)(H4,10,11,12)/t1-,2+/m0/s1
InChIKeyXQWPQSDMNOTRJQ-NHYDCYSISA-N
MW214.15 g/mol
LogP-1.40
Rot. Bonds3

About (2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid

(2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid (PubChem CID 118493031) has the molecular formula C5H9F3N4O2 and a molecular weight of 214.15 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid
PubChem CID118493031
Molecular FormulaC5H9F3N4O2
Molecular Weight214.15 g/mol
Exact Mass214.07
IUPAC Name(2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid
SMILESNC(N)=N[C@H]([C@H](N)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H9F3N4O2/c6-5(7,8)2(12-4(10)11)1(9)3(13)14/h1-2H,9H2,(H,13,14)(H4,10,11,12)/t1-,2+/m0/s1
InChIKeyXQWPQSDMNOTRJQ-NHYDCYSISA-N
XLogP-1.40
TPSA127.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid (CID 118493031) is (2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid is NC(N)=N[C@H]([C@H](N)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid?
The InChIKey is XQWPQSDMNOTRJQ-NHYDCYSISA-N. The full InChI is InChI=1S/C5H9F3N4O2/c6-5(7,8)2(12-4(10)11)1(9)3(13)14/h1-2H,9H2,(H,13,14)(H4,10,11,12)/t1-,2+/m0/s1.
What are the key properties of (2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid?
(2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid has a molecular weight of 214.15 g/mol, XLogP of -1.40, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(diaminomethylideneamino)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 118493031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).