3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid

C14H19NO4 — CID 66001727

IUPAC3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
SMILESCC(O)(CNC(=O)CCc1ccccc1)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-14(19,9-13(17)18)10-15-12(16)8-7-11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyLYMQVSNIPDYQQT-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.96
Rot. Bonds7

About 3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid

3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid (PubChem CID 66001727) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
PubChem CID66001727
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
SMILESCC(O)(CNC(=O)CCc1ccccc1)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-14(19,9-13(17)18)10-15-12(16)8-7-11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyLYMQVSNIPDYQQT-UHFFFAOYSA-N
XLogP0.96
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002697
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid
CID 66001112
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
N-(2,2-dimethylpropyl)-3-phenylpropanamide
CID 100801997
N-(3-chloro-2,2-dimethylpropyl)-3-phenylpropanamide
CID 115364651
4-[3-(furan-2-carbonylamino)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002517
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
3-hydroxy-3-methyl-4-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 66000943
4-[3-(2-chlorophenoxy)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002321
N-(2,3-dihydroxy-2-methylpropyl)-3-(4-methylphenyl)propanamide
CID 66171129

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid (CID 66001727) is 3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid is CC(O)(CNC(=O)CCc1ccccc1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid?
The InChIKey is LYMQVSNIPDYQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(19,9-13(17)18)10-15-12(16)8-7-11-5-3-2-4-6-11/h2-6,19H,7-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid is sourced from PubChem (CID 66001727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).