methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate

C10H13FN2O2 — CID 11735986

IUPACmethyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)[C@H](N)c1ccc(F)cc1
InChIInChI=1S/C10H13FN2O2/c1-15-10(14)9(13)8(12)6-2-4-7(11)5-3-6/h2-5,8-9H,12-13H2,1H3/t8-,9+/m1/s1
InChIKeyVNMHXWKNCKIRJF-BDAKNGLRSA-N
MW212.22 g/mol
LogP0.33
Rot. Bonds3

About methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate

methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate (PubChem CID 11735986) has the molecular formula C10H13FN2O2 and a molecular weight of 212.22 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate
PubChem CID11735986
Molecular FormulaC10H13FN2O2
Molecular Weight212.22 g/mol
Exact Mass212.10
IUPAC Namemethyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](N)[C@H](N)c1ccc(F)cc1
InChIInChI=1S/C10H13FN2O2/c1-15-10(14)9(13)8(12)6-2-4-7(11)5-3-6/h2-5,8-9H,12-13H2,1H3/t8-,9+/m1/s1
InChIKeyVNMHXWKNCKIRJF-BDAKNGLRSA-N
XLogP0.33
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate 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 methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate (CID 11735986) is methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate is COC(=O)[C@@H](N)[C@H](N)c1ccc(F)cc1.
What is the InChIKey of methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate?
The InChIKey is VNMHXWKNCKIRJF-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H13FN2O2/c1-15-10(14)9(13)8(12)6-2-4-7(11)5-3-6/h2-5,8-9H,12-13H2,1H3/t8-,9+/m1/s1.
What are the key properties of methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate?
methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate has a molecular weight of 212.22 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-diamino-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 11735986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).