4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid

C26H29NO3S — CID 11453340

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H29NO3S/c1-18(2)31-25-16-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-17-24(28)21-6-4-3-5-7-21/h3-13,16,18,24,27-28H,14-15,17H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyFYONCJXSNAVJFY-DEOSSOPVSA-N
MW435.59 g/mol
LogP5.42
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid (PubChem CID 11453340) has the molecular formula C26H29NO3S and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid
PubChem CID11453340
Molecular FormulaC26H29NO3S
Molecular Weight435.59 g/mol
Exact Mass435.19
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H29NO3S/c1-18(2)31-25-16-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-17-24(28)21-6-4-3-5-7-21/h3-13,16,18,24,27-28H,14-15,17H2,1-2H3,(H,29,30)/t24-/m0/s1
InChIKeyFYONCJXSNAVJFY-DEOSSOPVSA-N
XLogP5.42
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid (CID 11453340) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid is CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid?
The InChIKey is FYONCJXSNAVJFY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29NO3S/c1-18(2)31-25-16-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-17-24(28)21-6-4-3-5-7-21/h3-13,16,18,24,27-28H,14-15,17H2,1-2H3,(H,29,30)/t24-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid has a molecular weight of 435.59 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 11453340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).