(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid

C19H28N2O9S — CID 87423454

IUPAC(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@](O)(CCOC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C19H28N2O9S/c1-14(22)21-9-5-11-31(27,28)30-13-18(2,3)19(26,17(24)25)7-10-29-16(23)15-6-4-8-20-12-15/h4,6,8,12,26H,5,7,9-11,13H2,1-3H3,(H,21,22)(H,24,25)/t19-/m0/s1
InChIKeyCIXCJOUQIUTTQP-IBGZPJMESA-N
MW460.51 g/mol
LogP0.34
Rot. Bonds13

About (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid

(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid (PubChem CID 87423454) has the molecular formula C19H28N2O9S and a molecular weight of 460.51 g/mol. Its IUPAC name is (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid
PubChem CID87423454
Molecular FormulaC19H28N2O9S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC Name(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@](O)(CCOC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C19H28N2O9S/c1-14(22)21-9-5-11-31(27,28)30-13-18(2,3)19(26,17(24)25)7-10-29-16(23)15-6-4-8-20-12-15/h4,6,8,12,26H,5,7,9-11,13H2,1-3H3,(H,21,22)(H,24,25)/t19-/m0/s1
InChIKeyCIXCJOUQIUTTQP-IBGZPJMESA-N
XLogP0.34
TPSA169.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 50.34
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'}

Analyze (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid with MolForge

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Related Compounds

[(2R)-4-(3-acetamidopropylsulfonyloxy)-2-cyclohexyl-2-hydroxy-3,3-dimethylbutanoyl]oxymethyl pyridine-3-carboxylate
CID 87423086
pyridin-3-ylmethyl 3-(3-acetamidopropylsulfonyloxy)-2,2-dimethylpropanoate
CID 86628691
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
CID 25216533
[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
CID 3069675
2-aminoethyl pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 174924266
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
heptyl pyridine-3-carboxylate
CID 531638
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
2-oxopropyl pyridine-3-carboxylate
CID 69192363
3-[2-acetamidoethyl(pyridine-3-carbonyl)amino]propanoic acid
CID 82325412
2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
CID 3588

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid?
The IUPAC name of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid (CID 87423454) is (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid.
What is the SMILES notation for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid?
The canonical SMILES for (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid is CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@](O)(CCOC(=O)c1cccnc1)C(=O)O.
What is the InChIKey of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid?
The InChIKey is CIXCJOUQIUTTQP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28N2O9S/c1-14(22)21-9-5-11-31(27,28)30-13-18(2,3)19(26,17(24)25)7-10-29-16(23)15-6-4-8-20-12-15/h4,6,8,12,26H,5,7,9-11,13H2,1-3H3,(H,21,22)(H,24,25)/t19-/m0/s1.
What are the key properties of (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid?
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid has a molecular weight of 460.51 g/mol, XLogP of 0.34, 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-hydroxy-3,3-dimethyl-2-[2-(pyridine-3-carbonyloxy)ethyl]butanoic acid is sourced from PubChem (CID 87423454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).