2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid

C13H15F2NO3 — CID 54925865

IUPAC2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO3/c1-3-8(2)16(7-12(17)18)13(19)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeySFKMRWKGVHAQOG-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.29
Rot. Bonds5

About 2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid

2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid (PubChem CID 54925865) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
PubChem CID54925865
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO3/c1-3-8(2)16(7-12(17)18)13(19)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeySFKMRWKGVHAQOG-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid
CID 107794261
2-[[2-[(2,4-difluorobenzoyl)amino]acetyl]-propan-2-ylamino]acetic acid
CID 139013505
2-[(2,4-difluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62034804
N-(2-bromoethyl)-2,4-difluoro-N-propan-2-ylbenzamide
CID 80665263
2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid
CID 107937793
2-[butan-2-yl-[3-(2,5-difluorophenyl)propanoyl]amino]acetic acid
CID 119955011
4-bromo-N-butan-2-yl-N-ethyl-2-fluorobenzamide
CID 43274768
1-(2,4-difluorophenyl)-2-methylbutan-1-one
CID 43160006
2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid
CID 114367924
2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
CID 106500217
2-[butan-2-yl-(2-fluoro-6-methoxybenzoyl)amino]acetic acid
CID 65432054
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid (CID 54925865) is 2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid?
The InChIKey is SFKMRWKGVHAQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-3-8(2)16(7-12(17)18)13(19)10-5-4-9(14)6-11(10)15/h4-6,8H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid?
2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid has a molecular weight of 271.26 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid is sourced from PubChem (CID 54925865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).