3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid

C14H20N2O4 — CID 66002791

IUPAC3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)NCCc1ccccc1)CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(20,9-12(17)18)10-16-13(19)15-8-7-11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyFJLBHHDPBQONEL-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.75
Rot. Bonds7

About 3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid

3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid (PubChem CID 66002791) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
PubChem CID66002791
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
SMILESCC(O)(CNC(=O)NCCc1ccccc1)CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(20,9-12(17)18)10-16-13(19)15-8-7-11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyFJLBHHDPBQONEL-UHFFFAOYSA-N
XLogP0.75
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
3-hydroxy-3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
CID 66001214
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid
CID 66001112
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
CID 11694780
4-[(2-bromophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001216
3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 80689723
2-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 71525164
4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002697
4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204
3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 66002045
4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001350

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid (CID 66002791) is 3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid is CC(O)(CNC(=O)NCCc1ccccc1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid?
The InChIKey is FJLBHHDPBQONEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(20,9-12(17)18)10-16-13(19)15-8-7-11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid?
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 66002791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).