(2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid

C18H33NO10S — CID 87423846

IUPAC(2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid
SMILESCCOC(=O)OC(C(C)C)C(OS(=O)(=O)CCCNC(C)=O)C(C)(C)[C@@H](O)C(=O)O
InChIInChI=1S/C18H33NO10S/c1-7-27-17(24)28-13(11(2)3)15(18(5,6)14(21)16(22)23)29-30(25,26)10-8-9-19-12(4)20/h11,13-15,21H,7-10H2,1-6H3,(H,19,20)(H,22,23)/t13?,14-,15?/m0/s1
InChIKeyJWDWUIVWRBNDAM-SLTAFYQDSA-N
MW455.53 g/mol
LogP0.90
Rot. Bonds13

About (2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid

(2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid (PubChem CID 87423846) has the molecular formula C18H33NO10S and a molecular weight of 455.53 g/mol. Its IUPAC name is (2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid
PubChem CID87423846
Molecular FormulaC18H33NO10S
Molecular Weight455.53 g/mol
Exact Mass455.18
IUPAC Name(2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid
SMILESCCOC(=O)OC(C(C)C)C(OS(=O)(=O)CCCNC(C)=O)C(C)(C)[C@@H](O)C(=O)O
InChIInChI=1S/C18H33NO10S/c1-7-27-17(24)28-13(11(2)3)15(18(5,6)14(21)16(22)23)29-30(25,26)10-8-9-19-12(4)20/h11,13-15,21H,7-10H2,1-6H3,(H,19,20)(H,22,23)/t13?,14-,15?/m0/s1
InChIKeyJWDWUIVWRBNDAM-SLTAFYQDSA-N
XLogP0.90
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 50.90
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-3,3,5-trimethylhexanoic acid
CID 87365972
(2R)-4-(3-acetamidopropylsulfonyloxy)-6-ethoxycarbonyloxy-2-hydroxy-3,3-dimethylhexanoic acid
CID 87423020
(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid
CID 87423149
(2R)-4-(3-acetamidopropylsulfonyloxy)-8-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethyloctanoic acid
CID 87422987
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-acetyloxy-6-(dimethylamino)-3,3-dimethyl-6-oxohexanoic acid
CID 87365194
1-(2-methylpropanoyloxy)propyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423219
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 87423023
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-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 87366424
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid?
The IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid (CID 87423846) is (2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid.
What is the SMILES notation for (2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid?
The canonical SMILES for (2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid is CCOC(=O)OC(C(C)C)C(OS(=O)(=O)CCCNC(C)=O)C(C)(C)[C@@H](O)C(=O)O.
What is the InChIKey of (2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid?
The InChIKey is JWDWUIVWRBNDAM-SLTAFYQDSA-N. The full InChI is InChI=1S/C18H33NO10S/c1-7-27-17(24)28-13(11(2)3)15(18(5,6)14(21)16(22)23)29-30(25,26)10-8-9-19-12(4)20/h11,13-15,21H,7-10H2,1-6H3,(H,19,20)(H,22,23)/t13?,14-,15?/m0/s1.
What are the key properties of (2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid?
(2R)-4-(3-acetamidopropylsulfonyloxy)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid has a molecular weight of 455.53 g/mol, XLogP of 0.90, 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)-5-ethoxycarbonyloxy-2-hydroxy-3,3,6-trimethylheptanoic acid is sourced from PubChem (CID 87423846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).