2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid

C12H14FNO3 — CID 65217601

IUPAC2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-2-8(12(16)17)7-14-11(15)9-4-3-5-10(13)6-9/h3-6,8H,2,7H2,1H3,(H,14,15)(H,16,17)
InChIKeySSNTVPIFCHCGQR-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.67
Rot. Bonds5

About 2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid

2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid (PubChem CID 65217601) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid
PubChem CID65217601
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-2-8(12(16)17)7-14-11(15)9-4-3-5-10(13)6-9/h3-6,8H,2,7H2,1H3,(H,14,15)(H,16,17)
InChIKeySSNTVPIFCHCGQR-UHFFFAOYSA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[3-(dimethylamino)benzoyl]amino]methyl]butanoic acid
CID 65217823
2-[[(2-bromo-5-fluorobenzoyl)amino]methyl]butanoic acid
CID 65218202
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid
CID 65218757
3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 65031989
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
N-[(2S)-2-amino-4-methyl-3-oxopentyl]-3-fluorobenzamide
CID 168911378
N-(2-chloro-4,4-dimethylpentyl)-3-fluorobenzamide
CID 107156883
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]butanoic acid
CID 79749423
N-[2-(ethylamino)-2-oxoethyl]-3-fluorobenzamide
CID 60636583
2-[[(2-methylbenzoyl)amino]methyl]butanoic acid
CID 65220541
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid (CID 65217601) is 2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid?
The InChIKey is SSNTVPIFCHCGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-2-8(12(16)17)7-14-11(15)9-4-3-5-10(13)6-9/h3-6,8H,2,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid?
2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65217601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).