2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid

C28H33NO4S — CID 11408998

IUPAC2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid
SMILESCCOCCSc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C28H33NO4S/c1-3-33-17-18-34-26-19-24(13-14-25(26)28(31)32)22-11-9-21(10-12-22)15-16-29-20(2)27(30)23-7-5-4-6-8-23/h4-14,19-20,27,29-30H,3,15-18H2,1-2H3,(H,31,32)/t20-,27-/m0/s1
InChIKeyKQTRLFCXXWVHEX-DCFHFQCYSA-N
MW479.64 g/mol
LogP5.43
Rot. Bonds13

About 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid

2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid (PubChem CID 11408998) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid
PubChem CID11408998
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC Name2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid
SMILESCCOCCSc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C28H33NO4S/c1-3-33-17-18-34-26-19-24(13-14-25(26)28(31)32)22-11-9-21(10-12-22)15-16-29-20(2)27(30)23-7-5-4-6-8-23/h4-14,19-20,27,29-30H,3,15-18H2,1-2H3,(H,31,32)/t20-,27-/m0/s1
InChIKeyKQTRLFCXXWVHEX-DCFHFQCYSA-N
XLogP5.43
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid (CID 11408998) is 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid is CCOCCSc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid?
The InChIKey is KQTRLFCXXWVHEX-DCFHFQCYSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-3-33-17-18-34-26-19-24(13-14-25(26)28(31)32)22-11-9-21(10-12-22)15-16-29-20(2)27(30)23-7-5-4-6-8-23/h4-14,19-20,27,29-30H,3,15-18H2,1-2H3,(H,31,32)/t20-,27-/m0/s1.
What are the key properties of 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid?
2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid has a molecular weight of 479.64 g/mol, XLogP of 5.43, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 11408998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).