(2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid

C17H30N2O9S — CID 87365194

IUPAC(2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(CC(=O)N(C)C)C(C)(C)[C@@H](OC(C)=O)C(=O)O
InChIInChI=1S/C17H30N2O9S/c1-11(20)18-8-7-9-29(25,26)28-13(10-14(22)19(5)6)17(3,4)15(16(23)24)27-12(2)21/h13,15H,7-10H2,1-6H3,(H,18,20)(H,23,24)/t13?,15-/m0/s1
InChIKeyJNHIEXLJCULLQQ-WUJWULDRSA-N
MW438.50 g/mol
LogP-0.25
Rot. Bonds12

About (2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid

(2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid (PubChem CID 87365194) has the molecular formula C17H30N2O9S and a molecular weight of 438.50 g/mol. Its IUPAC name is (2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid
PubChem CID87365194
Molecular FormulaC17H30N2O9S
Molecular Weight438.50 g/mol
Exact Mass438.17
IUPAC Name(2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(CC(=O)N(C)C)C(C)(C)[C@@H](OC(C)=O)C(=O)O
InChIInChI=1S/C17H30N2O9S/c1-11(20)18-8-7-9-29(25,26)28-13(10-14(22)19(5)6)17(3,4)15(16(23)24)27-12(2)21/h13,15H,7-10H2,1-6H3,(H,18,20)(H,23,24)/t13?,15-/m0/s1
InChIKeyJNHIEXLJCULLQQ-WUJWULDRSA-N
XLogP-0.25
TPSA156.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid
CID 87423149
(2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid
CID 87423020
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid
CID 87365972
(2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid
CID 87422987
(2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid
CID 87423846
2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
CID 123977621
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 87366424
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
CID 87423818
methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate
CID 140533565
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
CID 86629034
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid?
The IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid (CID 87365194) is (2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid.
What is the SMILES notation for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid?
The canonical SMILES for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid is CC(=O)NCCCS(=O)(=O)OC(CC(=O)N(C)C)C(C)(C)[C@@H](OC(C)=O)C(=O)O.
What is the InChIKey of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid?
The InChIKey is JNHIEXLJCULLQQ-WUJWULDRSA-N. The full InChI is InChI=1S/C17H30N2O9S/c1-11(20)18-8-7-9-29(25,26)28-13(10-14(22)19(5)6)17(3,4)15(16(23)24)27-12(2)21/h13,15H,7-10H2,1-6H3,(H,18,20)(H,23,24)/t13?,15-/m0/s1.
What are the key properties of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid?
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid has a molecular weight of 438.50 g/mol, XLogP of -0.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid is sourced from PubChem (CID 87365194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).