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

C14H27NO7S — CID 87365972

IUPAC(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(C(C)C)C(C)(C)[C@@H](O)C(=O)O
InChIInChI=1S/C14H27NO7S/c1-9(2)12(14(4,5)11(17)13(18)19)22-23(20,21)8-6-7-15-10(3)16/h9,11-12,17H,6-8H2,1-5H3,(H,15,16)(H,18,19)/t11-,12?/m0/s1
InChIKeyGIMPOGIWRQPGPB-PXYINDEMSA-N
MW353.44 g/mol
LogP0.36
Rot. Bonds10

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

(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid (PubChem CID 87365972) has the molecular formula C14H27NO7S and a molecular weight of 353.44 g/mol. Its IUPAC name is (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid
PubChem CID87365972
Molecular FormulaC14H27NO7S
Molecular Weight353.44 g/mol
Exact Mass353.15
IUPAC Name(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(C(C)C)C(C)(C)[C@@H](O)C(=O)O
InChIInChI=1S/C14H27NO7S/c1-9(2)12(14(4,5)11(17)13(18)19)22-23(20,21)8-6-7-15-10(3)16/h9,11-12,17H,6-8H2,1-5H3,(H,15,16)(H,18,19)/t11-,12?/m0/s1
InChIKeyGIMPOGIWRQPGPB-PXYINDEMSA-N
XLogP0.36
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid?
The IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid (CID 87365972) is (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid.
What is the SMILES notation for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid?
The canonical SMILES for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid is CC(=O)NCCCS(=O)(=O)OC(C(C)C)C(C)(C)[C@@H](O)C(=O)O.
What is the InChIKey of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid?
The InChIKey is GIMPOGIWRQPGPB-PXYINDEMSA-N. The full InChI is InChI=1S/C14H27NO7S/c1-9(2)12(14(4,5)11(17)13(18)19)22-23(20,21)8-6-7-15-10(3)16/h9,11-12,17H,6-8H2,1-5H3,(H,15,16)(H,18,19)/t11-,12?/m0/s1.
What are the key properties of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid?
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid has a molecular weight of 353.44 g/mol, XLogP of 0.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid is sourced from PubChem (CID 87365972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).