4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C13H25NO4S — CID 114151192

IUPAC4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCSC(CO)C(C)NC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO4S/c1-8(2)13(4,12(17)18)6-11(16)14-9(3)10(7-15)19-5/h8-10,15H,6-7H2,1-5H3,(H,14,16)(H,17,18)
InChIKeyGLSURCVBZYEKQF-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.35
Rot. Bonds8

About 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 114151192) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID114151192
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCSC(CO)C(C)NC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO4S/c1-8(2)13(4,12(17)18)6-11(16)14-9(3)10(7-15)19-5/h8-10,15H,6-7H2,1-5H3,(H,14,16)(H,17,18)
InChIKeyGLSURCVBZYEKQF-UHFFFAOYSA-N
XLogP1.35
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid with MolForge

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Related Compounds

2-methyl-4-(3-methylpentan-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 54949758
2-methyl-4-oxo-4-(pentan-2-ylamino)-2-propan-2-ylbutanoic acid
CID 43529425
2-methyl-4-(4-methylpentan-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 43529154
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methyl-2-(methylamino)propanamide
CID 106161614
3-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylpentanamide
CID 106161596
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(propan-2-ylamino)propanamide
CID 106161447
4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61142963
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)decanamide
CID 103801257
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61499247
3-(ethylamino)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 106161648
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylbutanamide
CID 103798799
3-ethoxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103799042

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 114151192) is 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CSC(CO)C(C)NC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is GLSURCVBZYEKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-8(2)13(4,12(17)18)6-11(16)14-9(3)10(7-15)19-5/h8-10,15H,6-7H2,1-5H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 291.41 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 114151192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).