2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid

C14H17F2NO3 — CID 63701384

IUPAC2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid
SMILESCCCN(C(C)=O)C(C)(C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO3/c1-4-7-17(9(2)18)14(3,13(19)20)10-5-6-11(15)12(16)8-10/h5-6,8H,4,7H2,1-3H3,(H,19,20)
InChIKeyUHLWYEYOEHYPDL-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.52
Rot. Bonds5

About 2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid

2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid (PubChem CID 63701384) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid
PubChem CID63701384
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid
SMILESCCCN(C(C)=O)C(C)(C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO3/c1-4-7-17(9(2)18)14(3,13(19)20)10-5-6-11(15)12(16)8-10/h5-6,8H,4,7H2,1-3H3,(H,19,20)
InChIKeyUHLWYEYOEHYPDL-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 16192951
CID 16192951
CID 85935
CID 85935
CID 16189437
CID 16189437
CID 3809436
CID 3809436
CID 646078
CID 646078
CID 3861124
CID 3861124
CID 5459721
CID 5459721
CID 6603112
CID 6603112
CID 16189438
CID 16189438
CID 315599
CID 315599
CID 2734497
CID 2734497
CID 11402952
CID 11402952

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid?
The IUPAC name of 2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid (CID 63701384) is 2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid.
What is the SMILES notation for 2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid?
The canonical SMILES for 2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid is CCCN(C(C)=O)C(C)(C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid?
The InChIKey is UHLWYEYOEHYPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-4-7-17(9(2)18)14(3,13(19)20)10-5-6-11(15)12(16)8-10/h5-6,8H,4,7H2,1-3H3,(H,19,20).
What are the key properties of 2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid?
2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(propyl)amino]-2-(3,4-difluorophenyl)propanoic acid is sourced from PubChem (CID 63701384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).