(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid

C23H41NO9S — CID 87423818

IUPAC(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(OC(=O)C(C)(C)C)C(C)(C)[C@](O)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C23H41NO9S/c1-16(25)24-13-10-14-34(30,31)33-20(32-19(28)21(2,3)4)22(5,6)23(29,18(26)27)15-17-11-8-7-9-12-17/h17,20,29H,7-15H2,1-6H3,(H,24,25)(H,26,27)/t20?,23-/m0/s1
InChIKeyVPJRJUJWAWRJQA-AKRCKQFNSA-N
MW507.65 g/mol
LogP2.59
Rot. Bonds12

About (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid

(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid (PubChem CID 87423818) has the molecular formula C23H41NO9S and a molecular weight of 507.65 g/mol. Its IUPAC name is (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
PubChem CID87423818
Molecular FormulaC23H41NO9S
Molecular Weight507.65 g/mol
Exact Mass507.25
IUPAC Name(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(OC(=O)C(C)(C)C)C(C)(C)[C@](O)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C23H41NO9S/c1-16(25)24-13-10-14-34(30,31)33-20(32-19(28)21(2,3)4)22(5,6)23(29,18(26)27)15-17-11-8-7-9-12-17/h17,20,29H,7-15H2,1-6H3,(H,24,25)(H,26,27)/t20?,23-/m0/s1
InChIKeyVPJRJUJWAWRJQA-AKRCKQFNSA-N
XLogP2.59
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
CID 123977621
(2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid
CID 87422987
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid
CID 87365972
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 87366424
[(2R)-2-(2,2-dimethylpropanoyloxy)propyl] 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423714
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid
CID 87365194
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-(2-methylpropoxycarbonyloxymethyl)butanoic acid
CID 87423917
(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid
CID 87423149
2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225547
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 87423023
(2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid
CID 87423846
[(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate
CID 87423086

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid (CID 87423818) is (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid is CC(=O)NCCCS(=O)(=O)OC(OC(=O)C(C)(C)C)C(C)(C)[C@](O)(CC1CCCCC1)C(=O)O.
What is the InChIKey of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid?
The InChIKey is VPJRJUJWAWRJQA-AKRCKQFNSA-N. The full InChI is InChI=1S/C23H41NO9S/c1-16(25)24-13-10-14-34(30,31)33-20(32-19(28)21(2,3)4)22(5,6)23(29,18(26)27)15-17-11-8-7-9-12-17/h17,20,29H,7-15H2,1-6H3,(H,24,25)(H,26,27)/t20?,23-/m0/s1.
What are the key properties of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid?
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid has a molecular weight of 507.65 g/mol, XLogP of 2.59, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(cyclohexylmethyl)-4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87423818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).