methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

C14H25NO10S — CID 87423442

IUPACmethoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCOC(=O)OCOC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCNC(C)=O
InChIInChI=1S/C14H25NO10S/c1-10(16)15-6-5-7-26(20,21)25-8-14(2,3)11(17)12(18)23-9-24-13(19)22-4/h11,17H,5-9H2,1-4H3,(H,15,16)/t11-/m0/s1
InChIKeyWPHWZGCQQKXICH-NSHDSACASA-N
MW399.42 g/mol
LogP-0.47
Rot. Bonds11

About methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (PubChem CID 87423442) has the molecular formula C14H25NO10S and a molecular weight of 399.42 g/mol. Its IUPAC name is methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
PubChem CID87423442
Molecular FormulaC14H25NO10S
Molecular Weight399.42 g/mol
Exact Mass399.12
IUPAC Namemethoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCOC(=O)OCOC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCNC(C)=O
InChIInChI=1S/C14H25NO10S/c1-10(16)15-6-5-7-26(20,21)25-8-14(2,3)11(17)12(18)23-9-24-13(19)22-4/h11,17H,5-9H2,1-4H3,(H,15,16)/t11-/m0/s1
InChIKeyWPHWZGCQQKXICH-NSHDSACASA-N
XLogP-0.47
TPSA154.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
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
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
CID 86629034
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926
[(2R)-2-(2,2-dimethylpropanoyloxy)propyl] 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423714
1-(2-methylpropanoyloxy)propyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423219
2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225547
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575
1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87365440
(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
CID 25216533

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (CID 87423442) is methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is COC(=O)OCOC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCNC(C)=O.
What is the InChIKey of methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is WPHWZGCQQKXICH-NSHDSACASA-N. The full InChI is InChI=1S/C14H25NO10S/c1-10(16)15-6-5-7-26(20,21)25-8-14(2,3)11(17)12(18)23-9-24-13(19)22-4/h11,17H,5-9H2,1-4H3,(H,15,16)/t11-/m0/s1.
What are the key properties of methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate has a molecular weight of 399.42 g/mol, XLogP of -0.47, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 87423442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).