3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid

C27H37NO2 — CID 71517849

IUPAC3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid
SMILESCCCN(c1ccc(CCC(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H37NO2/c1-7-16-28(21-11-8-20(9-12-21)10-13-25(29)30)24-18-23-22(17-19(24)2)26(3,4)14-15-27(23,5)6/h8-9,11-12,17-18H,7,10,13-16H2,1-6H3,(H,29,30)
InChIKeyDKSPXEOXZSOFFA-UHFFFAOYSA-N
MW407.60 g/mol
LogP6.91
Rot. Bonds7

About 3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid

3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid (PubChem CID 71517849) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid
PubChem CID71517849
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid
SMILESCCCN(c1ccc(CCC(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H37NO2/c1-7-16-28(21-11-8-20(9-12-21)10-13-25(29)30)24-18-23-22(17-19(24)2)26(3,4)14-15-27(23,5)6/h8-9,11-12,17-18H,7,10,13-16H2,1-6H3,(H,29,30)
InChIKeyDKSPXEOXZSOFFA-UHFFFAOYSA-N
XLogP6.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid (CID 71517849) is 3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid is CCCN(c1ccc(CCC(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid?
The InChIKey is DKSPXEOXZSOFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2/c1-7-16-28(21-11-8-20(9-12-21)10-13-25(29)30)24-18-23-22(17-19(24)2)26(3,4)14-15-27(23,5)6/h8-9,11-12,17-18H,7,10,13-16H2,1-6H3,(H,29,30).
What are the key properties of 3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid?
3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid has a molecular weight of 407.60 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid is sourced from PubChem (CID 71517849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).