2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid

C25H31NO7S — CID 57149958

IUPAC2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H](CC1CC[C@@H](O)C1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C25H31NO7S/c1-26(24(28)14-17-7-10-22(11-8-17)34(2,31)32)23(13-18-6-9-20(27)12-18)19-4-3-5-21(15-19)33-16-25(29)30/h3-5,7-8,10-11,15,18,20,23,27H,6,9,12-14,16H2,1-2H3,(H,29,30)/t18?,20-,23+/m1/s1
InChIKeyDEYIIJYCXSSPBF-GXFFEGLMSA-N
MW489.59 g/mol
LogP2.85
Rot. Bonds10

About 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid

2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 57149958) has the molecular formula C25H31NO7S and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
PubChem CID57149958
Molecular FormulaC25H31NO7S
Molecular Weight489.59 g/mol
Exact Mass489.18
IUPAC Name2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H](CC1CC[C@@H](O)C1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C25H31NO7S/c1-26(24(28)14-17-7-10-22(11-8-17)34(2,31)32)23(13-18-6-9-20(27)12-18)19-4-3-5-21(15-19)33-16-25(29)30/h3-5,7-8,10-11,15,18,20,23,27H,6,9,12-14,16H2,1-2H3,(H,29,30)/t18?,20-,23+/m1/s1
InChIKeyDEYIIJYCXSSPBF-GXFFEGLMSA-N
XLogP2.85
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid (CID 57149958) is 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H](CC1CC[C@@H](O)C1)c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is DEYIIJYCXSSPBF-GXFFEGLMSA-N. The full InChI is InChI=1S/C25H31NO7S/c1-26(24(28)14-17-7-10-22(11-8-17)34(2,31)32)23(13-18-6-9-20(27)12-18)19-4-3-5-21(15-19)33-16-25(29)30/h3-5,7-8,10-11,15,18,20,23,27H,6,9,12-14,16H2,1-2H3,(H,29,30)/t18?,20-,23+/m1/s1.
What are the key properties of 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 489.59 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-2-[(3R)-3-hydroxycyclopentyl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 57149958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).