4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid

C14H19FN2O4 — CID 66001414

IUPAC4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCN(Cc1ccccc1F)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C14H19FN2O4/c1-14(21,7-12(18)19)9-16-13(20)17(2)8-10-5-3-4-6-11(10)15/h3-6,21H,7-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyGNZOQYOYZWMYKJ-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.19
Rot. Bonds6

About 4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid

4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001414) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66001414
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCN(Cc1ccccc1F)C(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C14H19FN2O4/c1-14(21,7-12(18)19)9-16-13(20)17(2)8-10-5-3-4-6-11(10)15/h3-6,21H,7-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyGNZOQYOYZWMYKJ-UHFFFAOYSA-N
XLogP1.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042443
2-[2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]ethoxy]acetic acid
CID 79463147
4-[2-(2-fluorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003733
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
1-[(2-fluorophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 115575226
4-(dimethylcarbamoylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002994
(2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 78971015
5-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 61412281
(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010281
3-hydroxy-4-[[2-hydroxypropyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 66002629
3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 66002915

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 66001414) is 4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid is CN(Cc1ccccc1F)C(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is GNZOQYOYZWMYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c1-14(21,7-12(18)19)9-16-13(20)17(2)8-10-5-3-4-6-11(10)15/h3-6,21H,7-9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 298.31 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).