2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid

C29H34N2O8S — CID 22182076

IUPAC2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
SMILESCS(=O)(=O)Nc1cc(OCC(O)CNC2CCc3ccc(OCC(=O)O)cc3C2)ccc1OCc1ccccc1
InChIInChI=1S/C29H34N2O8S/c1-40(35,36)31-27-15-26(11-12-28(27)39-17-20-5-3-2-4-6-20)37-18-24(32)16-30-23-9-7-21-8-10-25(14-22(21)13-23)38-19-29(33)34/h2-6,8,10-12,14-15,23-24,30-32H,7,9,13,16-19H2,1H3,(H,33,34)
InChIKeyNSRBECRPFUHYTN-UHFFFAOYSA-N
MW570.66 g/mol
LogP2.99
Rot. Bonds14

About 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid

2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid (PubChem CID 22182076) has the molecular formula C29H34N2O8S and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
PubChem CID22182076
Molecular FormulaC29H34N2O8S
Molecular Weight570.66 g/mol
Exact Mass570.20
IUPAC Name2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
SMILESCS(=O)(=O)Nc1cc(OCC(O)CNC2CCc3ccc(OCC(=O)O)cc3C2)ccc1OCc1ccccc1
InChIInChI=1S/C29H34N2O8S/c1-40(35,36)31-27-15-26(11-12-28(27)39-17-20-5-3-2-4-6-20)37-18-24(32)16-30-23-9-7-21-8-10-25(14-22(21)13-23)38-19-29(33)34/h2-6,8,10-12,14-15,23-24,30-32H,7,9,13,16-19H2,1H3,(H,33,34)
InChIKeyNSRBECRPFUHYTN-UHFFFAOYSA-N
XLogP2.99
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid (CID 22182076) is 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid is CS(=O)(=O)Nc1cc(OCC(O)CNC2CCc3ccc(OCC(=O)O)cc3C2)ccc1OCc1ccccc1.
What is the InChIKey of 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
The InChIKey is NSRBECRPFUHYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O8S/c1-40(35,36)31-27-15-26(11-12-28(27)39-17-20-5-3-2-4-6-20)37-18-24(32)16-30-23-9-7-21-8-10-25(14-22(21)13-23)38-19-29(33)34/h2-6,8,10-12,14-15,23-24,30-32H,7,9,13,16-19H2,1H3,(H,33,34).
What are the key properties of 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid?
2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid has a molecular weight of 570.66 g/mol, XLogP of 2.99, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid is sourced from PubChem (CID 22182076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).