3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid

C11H15FN2O2 — CID 116942769

IUPAC3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
SMILESCc1cc(C(N)C(N)CC(=O)O)ccc1F
InChIInChI=1S/C11H15FN2O2/c1-6-4-7(2-3-8(6)12)11(14)9(13)5-10(15)16/h2-4,9,11H,5,13-14H2,1H3,(H,15,16)
InChIKeyCFYOXRNVFIIRBB-UHFFFAOYSA-N
MW226.25 g/mol
LogP0.94
Rot. Bonds4

About 3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid

3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid (PubChem CID 116942769) has the molecular formula C11H15FN2O2 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
PubChem CID116942769
Molecular FormulaC11H15FN2O2
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Name3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
SMILESCc1cc(C(N)C(N)CC(=O)O)ccc1F
InChIInChI=1S/C11H15FN2O2/c1-6-4-7(2-3-8(6)12)11(14)9(13)5-10(15)16/h2-4,9,11H,5,13-14H2,1H3,(H,15,16)
InChIKeyCFYOXRNVFIIRBB-UHFFFAOYSA-N
XLogP0.94
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid
CID 116942886
3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 116942807
4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938269
4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid
CID 116938196
(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
CID 78961833
(1R)-3,3-difluoro-1-(4-fluoro-3-methylphenyl)propan-1-amine
CID 131295113
ethyl 2-fluoro-2-(4-fluoro-3-methylphenyl)acetate
CID 79366877
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-amine
CID 63716843
3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 116942843

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid?
The IUPAC name of 3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid (CID 116942769) is 3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid.
What is the SMILES notation for 3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid?
The canonical SMILES for 3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid is Cc1cc(C(N)C(N)CC(=O)O)ccc1F.
What is the InChIKey of 3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid?
The InChIKey is CFYOXRNVFIIRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2/c1-6-4-7(2-3-8(6)12)11(14)9(13)5-10(15)16/h2-4,9,11H,5,13-14H2,1H3,(H,15,16).
What are the key properties of 3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid?
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid has a molecular weight of 226.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid is sourced from PubChem (CID 116942769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).