4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid

C12H14FNO4 — CID 66000907

IUPAC4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C12H14FNO4/c1-12(18,6-10(15)16)7-14-11(17)8-2-4-9(13)5-3-8/h2-5,18H,6-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyPBKKUCSWZKDMJR-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.78
Rot. Bonds5

About 4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid

4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66000907) has the molecular formula C12H14FNO4 and a molecular weight of 255.25 g/mol. Its IUPAC name is 4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66000907
Molecular FormulaC12H14FNO4
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Name4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C12H14FNO4/c1-12(18,6-10(15)16)7-14-11(17)8-2-4-9(13)5-3-8/h2-5,18H,6-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyPBKKUCSWZKDMJR-UHFFFAOYSA-N
XLogP0.78
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66003486
4-fluoro-N-(2-hydroxy-2-methylbutyl)benzamide
CID 65107691
4-fluoro-N-(2-hydroxy-2-methylpentyl)benzamide
CID 113240357
4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001744
4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103712736
3-hydroxy-3-methyl-4-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid
CID 114039659
3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid
CID 66000914
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 114103303
4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002921
4-[(3,5-dimethoxybenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001318
4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002331

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid (CID 66000907) is 4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)c1ccc(F)cc1)CC(=O)O.
What is the InChIKey of 4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is PBKKUCSWZKDMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-12(18,6-10(15)16)7-14-11(17)8-2-4-9(13)5-3-8/h2-5,18H,6-7H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 255.25 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66000907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).