2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

C15H19ClFNO4 — CID 120533737

IUPAC2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OCCC(NC(=O)c1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C15H19ClFNO4/c1-15(2,3)22-7-6-12(14(20)21)18-13(19)9-4-5-10(16)11(17)8-9/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRSESSSSCNZZJHM-UHFFFAOYSA-N
MW331.77 g/mol
LogP2.87
Rot. Bonds6

About 2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid

2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 120533737) has the molecular formula C15H19ClFNO4 and a molecular weight of 331.77 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID120533737
Molecular FormulaC15H19ClFNO4
Molecular Weight331.77 g/mol
Exact Mass331.10
IUPAC Name2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCC(C)(C)OCCC(NC(=O)c1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C15H19ClFNO4/c1-15(2,3)22-7-6-12(14(20)21)18-13(19)9-4-5-10(16)11(17)8-9/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyRSESSSSCNZZJHM-UHFFFAOYSA-N
XLogP2.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid with MolForge

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Related Compounds

(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 107998151
2-[[2-[(3-fluorobenzoyl)amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533786
2-[[3-(furan-3-yl)benzoyl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533658
2-[[2-(2,3-difluorophenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533646
2-[[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533619
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765
3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
CID 106703685
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 120702531
N-(2-bromo-4,4-dimethylpentyl)-4-chloro-3-fluorobenzamide
CID 114025307

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 120533737) is 2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is CC(C)(C)OCCC(NC(=O)c1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is RSESSSSCNZZJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO4/c1-15(2,3)22-7-6-12(14(20)21)18-13(19)9-4-5-10(16)11(17)8-9/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid?
2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 331.77 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorobenzoyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 120533737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).