sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate

C25H31NaO6S — CID 102056003

IUPACsodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate
SMILESCCCc1c(OCCCSc2ccc([C@H](O)[C@@H](C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C25H32O6S.Na/c1-4-6-21-22(12-11-20(17(3)26)25(21)30)31-13-5-14-32-19-9-7-18(8-10-19)24(29)16(2)15-23(27)28;/h7-12,16,24,29-30H,4-6,13-15H2,1-3H3,(H,27,28);/q;+1/p-1/t16-,24+;/m0./s1
InChIKeyHYMFDMFIXDCBBD-HCGKRMLVSA-M
MW482.57 g/mol
LogP0.92
Rot. Bonds13

About sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate

sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate (PubChem CID 102056003) has the molecular formula C25H31NaO6S and a molecular weight of 482.57 g/mol. Its IUPAC name is sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namesodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate
PubChem CID102056003
Molecular FormulaC25H31NaO6S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Namesodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate
SMILESCCCc1c(OCCCSc2ccc([C@H](O)[C@@H](C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C25H32O6S.Na/c1-4-6-21-22(12-11-20(17(3)26)25(21)30)31-13-5-14-32-19-9-7-18(8-10-19)24(29)16(2)15-23(27)28;/h7-12,16,24,29-30H,4-6,13-15H2,1-3H3,(H,27,28);/q;+1/p-1/t16-,24+;/m0./s1
InChIKeyHYMFDMFIXDCBBD-HCGKRMLVSA-M
XLogP0.92
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate?
The IUPAC name of sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate (CID 102056003) is sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate.
What is the SMILES notation for sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate?
The canonical SMILES for sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate is CCCc1c(OCCCSc2ccc([C@H](O)[C@@H](C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.[Na+].
What is the InChIKey of sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate?
The InChIKey is HYMFDMFIXDCBBD-HCGKRMLVSA-M. The full InChI is InChI=1S/C25H32O6S.Na/c1-4-6-21-22(12-11-20(17(3)26)25(21)30)31-13-5-14-32-19-9-7-18(8-10-19)24(29)16(2)15-23(27)28;/h7-12,16,24,29-30H,4-6,13-15H2,1-3H3,(H,27,28);/q;+1/p-1/t16-,24+;/m0./s1.
What are the key properties of sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate?
sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate has a molecular weight of 482.57 g/mol, XLogP of 0.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S,4R)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoate is sourced from PubChem (CID 102056003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).