4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid

C13H16ClNO4 — CID 66001714

IUPAC4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Cc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-13(19,7-12(17)18)8-15-11(16)6-9-2-4-10(14)5-3-9/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyUNVXUFAVYJHZRY-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.22
Rot. Bonds6

About 4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid

4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001714) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66001714
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Cc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C13H16ClNO4/c1-13(19,7-12(17)18)8-15-11(16)6-9-2-4-10(14)5-3-9/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyUNVXUFAVYJHZRY-UHFFFAOYSA-N
XLogP1.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-methyl-4-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 66000943
2-(4-chlorophenyl)-N-(2,3-dihydroxy-2-methylpropyl)acetamide
CID 66168619
3-hydroxy-4-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 66001117
2-(4-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110146
2-(4-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]acetamide
CID 52906943
4-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003499
2-(4-chlorophenyl)-N-(2-hydroxy-2-phenylpropyl)acetamide
CID 110663977
3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 66002915
4-[[2-(3-fluorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66002331
4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002697
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
N-(2-amino-2-ethylbutyl)-2-(4-chlorophenyl)acetamide
CID 81484294

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 66001714) is 4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)Cc1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of 4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is UNVXUFAVYJHZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-13(19,7-12(17)18)8-15-11(16)6-9-2-4-10(14)5-3-9/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 285.73 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)acetyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).