4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

C26H27NO3 — CID 24950562

IUPAC4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESCc1ccc([C@@H](O)CN[C@H]2CCc3ccc(-c4ccc(C(=O)O)cc4)cc3C2)cc1
InChIInChI=1S/C26H27NO3/c1-17-2-4-20(5-3-17)25(28)16-27-24-13-12-19-8-11-22(14-23(19)15-24)18-6-9-21(10-7-18)26(29)30/h2-11,14,24-25,27-28H,12-13,15-16H2,1H3,(H,29,30)/t24-,25-/m0/s1
InChIKeyFKGSYMRBSGQPKT-DQEYMECFSA-N
MW401.51 g/mol
LogP4.54
Rot. Bonds6

About 4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (PubChem CID 24950562) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
PubChem CID24950562
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESCc1ccc([C@@H](O)CN[C@H]2CCc3ccc(-c4ccc(C(=O)O)cc4)cc3C2)cc1
InChIInChI=1S/C26H27NO3/c1-17-2-4-20(5-3-17)25(28)16-27-24-13-12-19-8-11-22(14-23(19)15-24)18-6-9-21(10-7-18)26(29)30/h2-11,14,24-25,27-28H,12-13,15-16H2,1H3,(H,29,30)/t24-,25-/m0/s1
InChIKeyFKGSYMRBSGQPKT-DQEYMECFSA-N
XLogP4.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (CID 24950562) is 4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is Cc1ccc([C@@H](O)CN[C@H]2CCc3ccc(-c4ccc(C(=O)O)cc4)cc3C2)cc1.
What is the InChIKey of 4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The InChIKey is FKGSYMRBSGQPKT-DQEYMECFSA-N. The full InChI is InChI=1S/C26H27NO3/c1-17-2-4-20(5-3-17)25(28)16-27-24-13-12-19-8-11-22(14-23(19)15-24)18-6-9-21(10-7-18)26(29)30/h2-11,14,24-25,27-28H,12-13,15-16H2,1H3,(H,29,30)/t24-,25-/m0/s1.
What are the key properties of 4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid has a molecular weight of 401.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-7-[[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is sourced from PubChem (CID 24950562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).