4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid

C11H13F2NO2 — CID 104680993

IUPAC4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
SMILESNCCC(Cc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C11H13F2NO2/c12-9-3-1-2-7(10(9)13)6-8(4-5-14)11(15)16/h1-3,8H,4-6,14H2,(H,15,16)
InChIKeyZSVZHQQBMYKMAP-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.56
Rot. Bonds5

About 4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid

4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid (PubChem CID 104680993) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
PubChem CID104680993
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
SMILESNCCC(Cc1cccc(F)c1F)C(=O)O
InChIInChI=1S/C11H13F2NO2/c12-9-3-1-2-7(10(9)13)6-8(4-5-14)11(15)16/h1-3,8H,4-6,14H2,(H,15,16)
InChIKeyZSVZHQQBMYKMAP-UHFFFAOYSA-N
XLogP1.56
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104795873
4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
CID 114935323
2-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)propanoic acid
CID 60794207
methyl 2-(aminomethyl)-3-(2,3-difluorophenyl)propanoate
CID 63669742
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid
CID 103052246
4-amino-2-benzylbutanoic acid
CID 16679765
2-(aminomethyl)-N-cyclopropyl-3-(2,3-difluorophenyl)propanamide
CID 63667369
2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83135397
2-[(2-fluorophenyl)methyl]-5-hydroxypentanoic acid
CID 79419065
2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid?
The IUPAC name of 4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid (CID 104680993) is 4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid is NCCC(Cc1cccc(F)c1F)C(=O)O.
What is the InChIKey of 4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid?
The InChIKey is ZSVZHQQBMYKMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c12-9-3-1-2-7(10(9)13)6-8(4-5-14)11(15)16/h1-3,8H,4-6,14H2,(H,15,16).
What are the key properties of 4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid?
4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid has a molecular weight of 229.23 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid is sourced from PubChem (CID 104680993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).