5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid

C11H21NO4S — CID 106244340

IUPAC5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid
SMILESCSCC(C)(O)CNC(=O)CC(C)CC(=O)O
InChIInChI=1S/C11H21NO4S/c1-8(5-10(14)15)4-9(13)12-6-11(2,16)7-17-3/h8,16H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyZJQFHCJHDWGHDO-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.72
Rot. Bonds8

About 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid

5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid (PubChem CID 106244340) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid
PubChem CID106244340
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid
SMILESCSCC(C)(O)CNC(=O)CC(C)CC(=O)O
InChIInChI=1S/C11H21NO4S/c1-8(5-10(14)15)4-9(13)12-6-11(2,16)7-17-3/h8,16H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyZJQFHCJHDWGHDO-UHFFFAOYSA-N
XLogP0.72
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methylpentanamide
CID 103522092
5-[(2-hydroxy-2-methylbutyl)amino]-3-methyl-5-oxopentanoic acid
CID 65108474
3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylpentanamide
CID 106247798
2-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethoxy]acetic acid
CID 106244362
4-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pentanamide
CID 106247633
4-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methoxybutanamide
CID 106247589
5-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-3-methyl-5-oxopentanoic acid
CID 106275549
4-[(4-amino-3-methylbutanoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 81079399
3-hydroxy-3-methyl-4-(3,5,5-trimethylhexanoylamino)butanoic acid
CID 66001344
4-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylpentanamide
CID 106247746
N-(2,3-dihydroxy-2-methylpropyl)-3-methylpentanamide
CID 114875437
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pent-4-ynamide
CID 106741506

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid (CID 106244340) is 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid is CSCC(C)(O)CNC(=O)CC(C)CC(=O)O.
What is the InChIKey of 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid?
The InChIKey is ZJQFHCJHDWGHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-8(5-10(14)15)4-9(13)12-6-11(2,16)7-17-3/h8,16H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid?
5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid has a molecular weight of 263.36 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 106244340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).