methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen

C23H55NO8S — CID 159030792

IUPACmethane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen
SMILESC.C.C.C.COC(C)C(CC(=O)NC(C)(C)CS(=O)(=O)OC)C(C)=O.COC(C)CC(C)=O.[H][H]
InChIInChI=1S/C13H25NO6S.C6H12O2.4CH4.H2/c1-9(15)11(10(2)19-5)7-12(16)14-13(3,4)8-21(17,18)20-6;1-5(7)4-6(2)8-3;;;;;/h10-11H,7-8H2,1-6H3,(H,14,16);6H,4H2,1-3H3;4*1H4;1H
InChIKeyJUVXKMQFZAWQEP-UHFFFAOYSA-N
MW505.76 g/mol
LogP4.28
Rot. Bonds12

About methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen

methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen (PubChem CID 159030792) has the molecular formula C23H55NO8S and a molecular weight of 505.76 g/mol. Its IUPAC name is methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen.

Molecular Properties

Compound Namemethane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen
PubChem CID159030792
Molecular FormulaC23H55NO8S
Molecular Weight505.76 g/mol
Exact Mass505.36
IUPAC Namemethane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen
SMILESC.C.C.C.COC(C)C(CC(=O)NC(C)(C)CS(=O)(=O)OC)C(C)=O.COC(C)CC(C)=O.[H][H]
InChIInChI=1S/C13H25NO6S.C6H12O2.4CH4.H2/c1-9(15)11(10(2)19-5)7-12(16)14-13(3,4)8-21(17,18)20-6;1-5(7)4-6(2)8-3;;;;;/h10-11H,7-8H2,1-6H3,(H,14,16);6H,4H2,1-3H3;4*1H4;1H
InChIKeyJUVXKMQFZAWQEP-UHFFFAOYSA-N
XLogP4.28
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.76
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-methoxypentan-2-one
CID 10749159
2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid
CID 20802114
[(2R)-4-oxo-4-[(2S)-4-oxopentan-2-yl]oxybutan-2-yl] (3R)-3-methoxybutanoate
CID 171578964
3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride
CID 157174680
3-methyl-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 17381763
3-hydroxy-N-(2-methylbutan-2-yl)butanamide
CID 87908743
methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate
CID 76752084
2-(3-methoxybutanoylamino)-3,3-dimethylbutanoic acid
CID 115909811
3-(3-methoxybutanoylamino)-2,2-dimethylpropanoic acid
CID 115910002
2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid
CID 118686479
4-(2-methoxypropylsulfonylamino)-4-methylpentanoic acid
CID 122068838
(3S)-3-methoxybutanoic acid
CID 51374275

Frequently Asked Questions

What is the IUPAC name of methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen?
The IUPAC name of methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen (CID 159030792) is methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen.
What is the SMILES notation for methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen?
The canonical SMILES for methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen is C.C.C.C.COC(C)C(CC(=O)NC(C)(C)CS(=O)(=O)OC)C(C)=O.COC(C)CC(C)=O.[H][H].
What is the InChIKey of methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen?
The InChIKey is JUVXKMQFZAWQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO6S.C6H12O2.4CH4.H2/c1-9(15)11(10(2)19-5)7-12(16)14-13(3,4)8-21(17,18)20-6;1-5(7)4-6(2)8-3;;;;;/h10-11H,7-8H2,1-6H3,(H,14,16);6H,4H2,1-3H3;4*1H4;1H.
What are the key properties of methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen?
methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen has a molecular weight of 505.76 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methoxypentan-2-one;methyl 2-[(3-acetyl-4-methoxypentanoyl)amino]-2-methylpropane-1-sulfonate;molecular hydrogen is sourced from PubChem (CID 159030792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).