(2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid

C20H37NO9S — CID 87422987

IUPAC(2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(CCCCOC(=O)C(C)(C)C)C(C)(C)[C@@H](O)C(=O)O
InChIInChI=1S/C20H37NO9S/c1-14(22)21-11-9-13-31(27,28)30-15(20(5,6)16(23)17(24)25)10-7-8-12-29-18(26)19(2,3)4/h15-16,23H,7-13H2,1-6H3,(H,21,22)(H,24,25)/t15?,16-/m0/s1
InChIKeyJNELJZJJTNAYNW-LYKKTTPLSA-N
MW467.58 g/mol
LogP1.46
Rot. Bonds14

About (2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid

(2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid (PubChem CID 87422987) has the molecular formula C20H37NO9S and a molecular weight of 467.58 g/mol. Its IUPAC name is (2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid
PubChem CID87422987
Molecular FormulaC20H37NO9S
Molecular Weight467.58 g/mol
Exact Mass467.22
IUPAC Name(2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(CCCCOC(=O)C(C)(C)C)C(C)(C)[C@@H](O)C(=O)O
InChIInChI=1S/C20H37NO9S/c1-14(22)21-11-9-13-31(27,28)30-15(20(5,6)16(23)17(24)25)10-7-8-12-29-18(26)19(2,3)4/h15-16,23H,7-13H2,1-6H3,(H,21,22)(H,24,25)/t15?,16-/m0/s1
InChIKeyJNELJZJJTNAYNW-LYKKTTPLSA-N
XLogP1.46
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 51.46
H-Bond Donors ≤ 53
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)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid
CID 87423020
(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid
CID 87423149
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid
CID 87365972
(2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid
CID 87423846
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid
CID 87365194
4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423807
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926
methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate
CID 140533565
[(2R)-2-(2,2-dimethylpropanoyloxy)propyl] 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423714
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid?
The IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid (CID 87422987) is (2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid.
What is the SMILES notation for (2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid?
The canonical SMILES for (2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid is CC(=O)NCCCS(=O)(=O)OC(CCCCOC(=O)C(C)(C)C)C(C)(C)[C@@H](O)C(=O)O.
What is the InChIKey of (2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid?
The InChIKey is JNELJZJJTNAYNW-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H37NO9S/c1-14(22)21-11-9-13-31(27,28)30-15(20(5,6)16(23)17(24)25)10-7-8-12-29-18(26)19(2,3)4/h15-16,23H,7-13H2,1-6H3,(H,21,22)(H,24,25)/t15?,16-/m0/s1.
What are the key properties of (2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid?
(2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid has a molecular weight of 467.58 g/mol, XLogP of 1.46, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid is sourced from PubChem (CID 87422987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).