3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid

C25H33NO6S — CID 146319060

IUPAC3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCC[C@@H](O)CCc1cccc(NS(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C25H33NO6S/c27-22(16-17-32-24-11-4-1-7-20(24)13-15-25(28)29)14-12-19-6-5-8-21(18-19)26-33(30,31)23-9-2-3-10-23/h1,4-8,11,18,22-23,26-27H,2-3,9-10,12-17H2,(H,28,29)/t22-/m0/s1
InChIKeyIVRBFGWMSGWWAL-QFIPXVFZSA-N
MW475.61 g/mol
LogP4.15
Rot. Bonds13

About 3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid

3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid (PubChem CID 146319060) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is 3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid
PubChem CID146319060
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Name3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCC[C@@H](O)CCc1cccc(NS(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C25H33NO6S/c27-22(16-17-32-24-11-4-1-7-20(24)13-15-25(28)29)14-12-19-6-5-8-21(18-19)26-33(30,31)23-9-2-3-10-23/h1,4-8,11,18,22-23,26-27H,2-3,9-10,12-17H2,(H,28,29)/t22-/m0/s1
InChIKeyIVRBFGWMSGWWAL-QFIPXVFZSA-N
XLogP4.15
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(3S)-3-hydroxy-5-[3-[(1R)-1-hydroxy-2-phenylethyl]phenyl]pentoxy]phenyl]propanoic acid
CID 146336360
2-[3-(cyclohexylsulfonylamino)phenyl]acetic acid
CID 65345488
N-[3-[(3S)-3-hydroxy-5-phenoxypentyl]phenyl]benzenesulfonamide
CID 175359249
3-[2-[3-[2-[3-(benzenesulfonamido)phenyl]cyclopropyl]-3-hydroxypropoxy]phenyl]propanoic acid;propane
CID 146319095
3-[4-(cyclopentylsulfonylamino)phenyl]propanoic acid
CID 105360943
2-[3-(cyclohexylsulfonylamino)phenoxy]acetic acid
CID 54424546
N-[3-[(E,3R)-3-hydroxy-5-phenoxypent-1-enyl]phenyl]cyclopentanesulfonamide
CID 175359261
3-[2-[(E)-4-[3-(benzenesulfonamido)phenyl]-2-hydroxybut-3-enoxy]phenyl]propanoic acid
CID 146319030
methyl 3-[2-[(E,3R)-5-[3-(benzenesulfonamido)phenyl]-3-hydroxypent-4-enoxy]phenyl]propanoate
CID 153399412
3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid
CID 153399381
3-[3-(propan-2-ylsulfamoylamino)phenyl]propanoic acid
CID 114806847
[3-[3-(cyclohexylsulfonylamino)phenyl]-3-hydroxypropyl]carbamic acid
CID 67296705

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid (CID 146319060) is 3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid is O=C(O)CCc1ccccc1OCC[C@@H](O)CCc1cccc(NS(=O)(=O)C2CCCC2)c1.
What is the InChIKey of 3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid?
The InChIKey is IVRBFGWMSGWWAL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33NO6S/c27-22(16-17-32-24-11-4-1-7-20(24)13-15-25(28)29)14-12-19-6-5-8-21(18-19)26-33(30,31)23-9-2-3-10-23/h1,4-8,11,18,22-23,26-27H,2-3,9-10,12-17H2,(H,28,29)/t22-/m0/s1.
What are the key properties of 3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid?
3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid has a molecular weight of 475.61 g/mol, XLogP of 4.15, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-5-[3-(cyclopentylsulfonylamino)phenyl]-3-hydroxypentoxy]phenyl]propanoic acid is sourced from PubChem (CID 146319060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).