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

C25H32O6S — CID 6917955

IUPAC(3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid
SMILESCCCc1c(OCCCSc2ccc([C@@H](O)[C@H](C)CC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C25H32O6S/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)/t16-,24+/m1/s1
InChIKeyYNHQJUJPBNEXHQ-GYCJOSAFSA-N
MW460.59 g/mol
LogP5.25
Rot. Bonds13

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

(3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid (PubChem CID 6917955) has the molecular formula C25H32O6S and a molecular weight of 460.59 g/mol. Its IUPAC name is (3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid
PubChem CID6917955
Molecular FormulaC25H32O6S
Molecular Weight460.59 g/mol
Exact Mass460.19
IUPAC Name(3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid
SMILESCCCc1c(OCCCSc2ccc([C@@H](O)[C@H](C)CC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C25H32O6S/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)/t16-,24+/m1/s1
InChIKeyYNHQJUJPBNEXHQ-GYCJOSAFSA-N
XLogP5.25
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid?
The IUPAC name of (3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid (CID 6917955) is (3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for (3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid?
The canonical SMILES for (3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid is CCCc1c(OCCCSc2ccc([C@@H](O)[C@H](C)CC(=O)O)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of (3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid?
The InChIKey is YNHQJUJPBNEXHQ-GYCJOSAFSA-N. The full InChI is InChI=1S/C25H32O6S/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)/t16-,24+/m1/s1.
What are the key properties of (3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid?
(3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid has a molecular weight of 460.59 g/mol, XLogP of 5.25, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 6917955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).