2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid

C13H25NO4S — CID 145216471

IUPAC2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCC(CC)(CCO)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-4-13(5-2,7-8-15)12(18)14-10(11(16)17)6-9-19-3/h10,15H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyDZPHUOWSXPKTDQ-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.50
Rot. Bonds10

About 2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid

2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 145216471) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID145216471
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCC(CC)(CCO)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-4-13(5-2,7-8-15)12(18)14-10(11(16)17)6-9-19-3/h10,15H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyDZPHUOWSXPKTDQ-UHFFFAOYSA-N
XLogP1.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dimethylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 62680095
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170843089
CID 170843089
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
2-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 106097960
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid (CID 145216471) is 2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid is CCC(CC)(CCO)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DZPHUOWSXPKTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-4-13(5-2,7-8-15)12(18)14-10(11(16)17)6-9-19-3/h10,15H,4-9H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 291.41 g/mol, XLogP of 1.50, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diethyl-4-hydroxybutanoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145216471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).