5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid

C24H31NO5 — CID 70125526

About 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid

5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid (PubChem CID 70125526) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid
• PubChem CID: 70125526
• Molecular Formula: C24H31NO5
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.22
• IUPAC Name: 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid
• SMILES: O=C(O)CCCCc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CO)c1)CC2
• InChI: InChI=1S/C24H31NO5/c26-15-20-12-18(8-10-22(20)27)23(28)14-25-21-9-7-17-6-5-16(11-19(17)13-21)3-1-2-4-24(29)30/h5-6,8,10-12,21,23,25-28H,1-4,7,9,13-15H2,(H,29,30)/t21-,23+/m0/s1
• InChIKey: KNKMRPRKPSLXQL-JTHBVZDNSA-N
• XLogP: 2.86
• TPSA: 110.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid?

The IUPAC name of 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid (CID 70125526) is 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid.

What is the SMILES notation for 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid?

The canonical SMILES for 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid is O=C(O)CCCCc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CO)c1)CC2.

What is the InChIKey of 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid?

The InChIKey is KNKMRPRKPSLXQL-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H31NO5/c26-15-20-12-18(8-10-22(20)27)23(28)14-25-21-9-7-17-6-5-16(11-19(17)13-21)3-1-2-4-24(29)30/h5-6,8,10-12,21,23,25-28H,1-4,7,9,13-15H2,(H,29,30)/t21-,23+/m0/s1.

What are the key properties of 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid?

5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid has a molecular weight of 413.51 g/mol, XLogP of 2.86, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]pentanoic acid is sourced from PubChem (CID 70125526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).