2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid

C12H16F2N2O2 — CID 115241335

IUPAC2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid
SMILESNC(CCNCCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H16F2N2O2/c13-9-2-1-8(10(14)7-9)3-5-16-6-4-11(15)12(17)18/h1-2,7,11,16H,3-6,15H2,(H,17,18)
InChIKeyVUGPDSNAAPNDNN-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.90
Rot. Bonds7

About 2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid

2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid (PubChem CID 115241335) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid
PubChem CID115241335
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid
SMILESNC(CCNCCc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H16F2N2O2/c13-9-2-1-8(10(14)7-9)3-5-16-6-4-11(15)12(17)18/h1-2,7,11,16H,3-6,15H2,(H,17,18)
InChIKeyVUGPDSNAAPNDNN-UHFFFAOYSA-N
XLogP0.90
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 62197014
N'-[2-(2,4-difluorophenyl)ethyl]methanediamine
CID 115226055
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
N'-[2-(2,4-difluorophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202122
3-[2-(2,4-difluorophenyl)ethylamino]propane-1-thiol
CID 115225126
4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile
CID 115231929
N-[2-(2,4-difluorophenyl)ethyl]-2-hydroxyacetamide
CID 115140069
4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid
CID 122035922
N-[2-(2,4-difluorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 110789003
1-[2-(2,4-difluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 96659942
2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide
CID 103257000
N-[2-(2,4-difluorophenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111538524

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid?
The IUPAC name of 2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid (CID 115241335) is 2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid is NC(CCNCCc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid?
The InChIKey is VUGPDSNAAPNDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c13-9-2-1-8(10(14)7-9)3-5-16-6-4-11(15)12(17)18/h1-2,7,11,16H,3-6,15H2,(H,17,18).
What are the key properties of 2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid?
2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(2,4-difluorophenyl)ethylamino]butanoic acid is sourced from PubChem (CID 115241335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).