(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid

C14H25NO9S — CID 87423149

IUPAC(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(COC(C)=O)C(C)(C)[C@@H](O)C(=O)O
InChIInChI=1S/C14H25NO9S/c1-9(16)15-6-5-7-25(21,22)24-11(8-23-10(2)17)14(3,4)12(18)13(19)20/h11-12,18H,5-8H2,1-4H3,(H,15,16)(H,19,20)/t11?,12-/m0/s1
InChIKeyOFEKAQCTLSOTEG-KIYNQFGBSA-N
MW383.42 g/mol
LogP-0.74
Rot. Bonds11

About (2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid

(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid (PubChem CID 87423149) has the molecular formula C14H25NO9S and a molecular weight of 383.42 g/mol. Its IUPAC name is (2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid
PubChem CID87423149
Molecular FormulaC14H25NO9S
Molecular Weight383.42 g/mol
Exact Mass383.13
IUPAC Name(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(COC(C)=O)C(C)(C)[C@@H](O)C(=O)O
InChIInChI=1S/C14H25NO9S/c1-9(16)15-6-5-7-25(21,22)24-11(8-23-10(2)17)14(3,4)12(18)13(19)20/h11-12,18H,5-8H2,1-4H3,(H,15,16)(H,19,20)/t11?,12-/m0/s1
InChIKeyOFEKAQCTLSOTEG-KIYNQFGBSA-N
XLogP-0.74
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 5-0.74
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)-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)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid
CID 87423846
(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
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
CID 123977621
methyl 4-(3-acetamidopropylsulfonyloxy)-4-aminobutanoate
CID 140533565
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
CID 86629034
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid?
The IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid (CID 87423149) is (2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid.
What is the SMILES notation for (2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid?
The canonical SMILES for (2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid is CC(=O)NCCCS(=O)(=O)OC(COC(C)=O)C(C)(C)[C@@H](O)C(=O)O.
What is the InChIKey of (2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid?
The InChIKey is OFEKAQCTLSOTEG-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H25NO9S/c1-9(16)15-6-5-7-25(21,22)24-11(8-23-10(2)17)14(3,4)12(18)13(19)20/h11-12,18H,5-8H2,1-4H3,(H,15,16)(H,19,20)/t11?,12-/m0/s1.
What are the key properties of (2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid?
(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid has a molecular weight of 383.42 g/mol, XLogP of -0.74, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid is sourced from PubChem (CID 87423149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).