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

C16H29NO10S — CID 87423023

IUPAC(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid
SMILESCCOC(=O)OCC[C@](O)(C(=O)O)C(C)(C)COS(=O)(=O)CCCNC(C)=O
InChIInChI=1S/C16H29NO10S/c1-5-25-14(21)26-9-7-16(22,13(19)20)15(3,4)11-27-28(23,24)10-6-8-17-12(2)18/h22H,5-11H2,1-4H3,(H,17,18)(H,19,20)/t16-/m0/s1
InChIKeyHWFWULBLHODUCB-INIZCTEOSA-N
MW427.47 g/mol
LogP0.26
Rot. Bonds13

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

(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid (PubChem CID 87423023) has the molecular formula C16H29NO10S and a molecular weight of 427.47 g/mol. Its IUPAC name is (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid
PubChem CID87423023
Molecular FormulaC16H29NO10S
Molecular Weight427.47 g/mol
Exact Mass427.15
IUPAC Name(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid
SMILESCCOC(=O)OCC[C@](O)(C(=O)O)C(C)(C)COS(=O)(=O)CCCNC(C)=O
InChIInChI=1S/C16H29NO10S/c1-5-25-14(21)26-9-7-16(22,13(19)20)15(3,4)11-27-28(23,24)10-6-8-17-12(2)18/h22H,5-11H2,1-4H3,(H,17,18)(H,19,20)/t16-/m0/s1
InChIKeyHWFWULBLHODUCB-INIZCTEOSA-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)-2-hydroxy-3,3-dimethyl-2-(2-methylpropoxycarbonyloxymethyl)butanoic acid
CID 87423917
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid
CID 87423454
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 87366424
[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate
CID 25216664
(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
CID 25216533
(2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid
CID 87423020
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87627901
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423807
2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
CID 123977621
2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 87635586

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid (CID 87423023) is (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid is CCOC(=O)OCC[C@](O)(C(=O)O)C(C)(C)COS(=O)(=O)CCCNC(C)=O.
What is the InChIKey of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid?
The InChIKey is HWFWULBLHODUCB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H29NO10S/c1-5-25-14(21)26-9-7-16(22,13(19)20)15(3,4)11-27-28(23,24)10-6-8-17-12(2)18/h22H,5-11H2,1-4H3,(H,17,18)(H,19,20)/t16-/m0/s1.
What are the key properties of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid?
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic 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)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87423023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).