3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid

C15H21NO4S — CID 66001112

IUPAC3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid
SMILESCC(O)(CNC(=O)CSCCc1ccccc1)CC(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(20,9-14(18)19)11-16-13(17)10-21-8-7-12-5-3-2-4-6-12/h2-6,20H,7-11H2,1H3,(H,16,17)(H,18,19)
InChIKeySHRIMRXOPGIWID-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.30
Rot. Bonds9

About 3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid

3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid (PubChem CID 66001112) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid
PubChem CID66001112
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid
SMILESCC(O)(CNC(=O)CSCCc1ccccc1)CC(=O)O
InChIInChI=1S/C15H21NO4S/c1-15(20,9-14(18)19)11-16-13(17)10-21-8-7-12-5-3-2-4-6-12/h2-6,20H,7-11H2,1H3,(H,16,17)(H,18,19)
InChIKeySHRIMRXOPGIWID-UHFFFAOYSA-N
XLogP1.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 66001920
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
2-benzylsulfanyl-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65112666
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
2-benzylsulfanyl-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]acetamide
CID 95984125
4-[3-(4-ethylphenyl)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002697
3-hydroxy-3-methyl-4-[[2-(2-methylphenyl)acetyl]amino]butanoic acid
CID 66002915
3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid
CID 43091329
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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid (CID 66001112) is 3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid is CC(O)(CNC(=O)CSCCc1ccccc1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid?
The InChIKey is SHRIMRXOPGIWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(20,9-14(18)19)11-16-13(17)10-21-8-7-12-5-3-2-4-6-12/h2-6,20H,7-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[2-(2-phenylethylsulfanyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 66001112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).