(2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid

C16H29NO10S — CID 87423020

IUPAC(2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid
SMILESCCOC(=O)OCCC(OS(=O)(=O)CCCNC(C)=O)C(C)(C)[C@@H](O)C(=O)O
InChIInChI=1S/C16H29NO10S/c1-5-25-15(22)26-9-7-12(16(3,4)13(19)14(20)21)27-28(23,24)10-6-8-17-11(2)18/h12-13,19H,5-10H2,1-4H3,(H,17,18)(H,20,21)/t12?,13-/m0/s1
InChIKeyHMTLLMCMTJDOQY-ABLWVSNPSA-N
MW427.47 g/mol
LogP0.26
Rot. Bonds13

About (2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid

(2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid (PubChem CID 87423020) has the molecular formula C16H29NO10S and a molecular weight of 427.47 g/mol. Its IUPAC name is (2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid
PubChem CID87423020
Molecular FormulaC16H29NO10S
Molecular Weight427.47 g/mol
Exact Mass427.15
IUPAC Name(2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid
SMILESCCOC(=O)OCCC(OS(=O)(=O)CCCNC(C)=O)C(C)(C)[C@@H](O)C(=O)O
InChIInChI=1S/C16H29NO10S/c1-5-25-15(22)26-9-7-12(16(3,4)13(19)14(20)21)27-28(23,24)10-6-8-17-11(2)18/h12-13,19H,5-10H2,1-4H3,(H,17,18)(H,20,21)/t12?,13-/m0/s1
InChIKeyHMTLLMCMTJDOQY-ABLWVSNPSA-N
XLogP0.26
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid
CID 87422987
(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid
CID 87423149
(2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid
CID 87423846
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid
CID 87365972
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid
CID 87365194
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 87423023
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
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-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423807
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)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid?
The IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid (CID 87423020) is (2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid.
What is the SMILES notation for (2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid?
The canonical SMILES for (2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid is CCOC(=O)OCCC(OS(=O)(=O)CCCNC(C)=O)C(C)(C)[C@@H](O)C(=O)O.
What is the InChIKey of (2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid?
The InChIKey is HMTLLMCMTJDOQY-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H29NO10S/c1-5-25-15(22)26-9-7-12(16(3,4)13(19)14(20)21)27-28(23,24)10-6-8-17-11(2)18/h12-13,19H,5-10H2,1-4H3,(H,17,18)(H,20,21)/t12?,13-/m0/s1.
What are the key properties of (2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid?
(2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid has a molecular weight of 427.47 g/mol, XLogP of 0.26, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid is sourced from PubChem (CID 87423020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).