2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid

C14H17FN2O4 — CID 120518774

IUPAC2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCC(=O)Nc1ccc(F)c(C(=O)N(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C14H17FN2O4/c1-8(18)16-9-5-6-11(15)10(7-9)12(19)17(4)14(2,3)13(20)21/h5-7H,1-4H3,(H,16,18)(H,20,21)
InChIKeyKIWUNEJJWHRFAR-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.72
Rot. Bonds4

About 2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid

2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 120518774) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID120518774
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCC(=O)Nc1ccc(F)c(C(=O)N(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C14H17FN2O4/c1-8(18)16-9-5-6-11(15)10(7-9)12(19)17(4)14(2,3)13(20)21/h5-7H,1-4H3,(H,16,18)(H,20,21)
InChIKeyKIWUNEJJWHRFAR-UHFFFAOYSA-N
XLogP1.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetamido-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 110902888
2-[(3-acetamidophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820562
2-[(5-acetamido-2-fluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 120517221
5-acetamido-2-fluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 110903029
5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride
CID 119798147
5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
CID 114327952
2-[(5-acetamido-2-fluorobenzoyl)amino]propanoic acid
CID 119348788
5-acetamido-2-fluoro-N-(2-hydroxyphenyl)benzamide
CID 60571237
N-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]acetamide
CID 120655506
N-[3-(3,3-dimethylbutylamino)-4-fluorophenyl]acetamide
CID 62966369
2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 106703244
5-acetamido-2-fluoro-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 71989683

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid (CID 120518774) is 2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid is CC(=O)Nc1ccc(F)c(C(=O)N(C)C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is KIWUNEJJWHRFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-8(18)16-9-5-6-11(15)10(7-9)12(19)17(4)14(2,3)13(20)21/h5-7H,1-4H3,(H,16,18)(H,20,21).
What are the key properties of 2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid?
2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 296.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-2-fluorobenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 120518774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).