3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid

C12H17FN2O3 — CID 116942807

IUPAC3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
SMILESCCOc1ccc(C(N)C(N)CC(=O)O)cc1F
InChIInChI=1S/C12H17FN2O3/c1-2-18-10-4-3-7(5-8(10)13)12(15)9(14)6-11(16)17/h3-5,9,12H,2,6,14-15H2,1H3,(H,16,17)
InChIKeyNHFGSCDMQIDZCD-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.03
Rot. Bonds6

About 3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid

3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid (PubChem CID 116942807) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
PubChem CID116942807
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
SMILESCCOc1ccc(C(N)C(N)CC(=O)O)cc1F
InChIInChI=1S/C12H17FN2O3/c1-2-18-10-4-3-7(5-8(10)13)12(15)9(14)6-11(16)17/h3-5,9,12H,2,6,14-15H2,1H3,(H,16,17)
InChIKeyNHFGSCDMQIDZCD-UHFFFAOYSA-N
XLogP1.03
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
2-amino-2-(4-ethoxy-3-fluorophenyl)-N,N-dimethylacetamide
CID 116850116
3-amino-3-(4-ethoxy-3-fluorophenyl)propanehydrazide
CID 116848774
2-amino-2-(4-ethoxy-3-fluorophenyl)ethanol
CID 82282191
ethyl 2-chloro-2-(4-ethoxy-3-fluorophenyl)acetate
CID 116863125
methyl 2-(4-ethoxy-3-fluorophenyl)butanoate
CID 116964396
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
2-amino-1-(4-ethoxy-3-fluorophenyl)propan-1-one
CID 82284127
3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid
CID 116953224
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate
CID 57131511

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid?
The IUPAC name of 3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid (CID 116942807) is 3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid.
What is the SMILES notation for 3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid?
The canonical SMILES for 3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid is CCOc1ccc(C(N)C(N)CC(=O)O)cc1F.
What is the InChIKey of 3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid?
The InChIKey is NHFGSCDMQIDZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-2-18-10-4-3-7(5-8(10)13)12(15)9(14)6-11(16)17/h3-5,9,12H,2,6,14-15H2,1H3,(H,16,17).
What are the key properties of 3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid?
3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid has a molecular weight of 256.28 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid is sourced from PubChem (CID 116942807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).