3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid

C25H25ClN2O4 — CID 24949564

IUPAC3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
SMILESNc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIInChI=1S/C25H25ClN2O4/c26-19-3-1-2-16(8-19)24(29)14-28-21-6-4-15-5-7-22(11-17(15)10-21)32-23-12-18(25(30)31)9-20(27)13-23/h1-3,5,7-9,11-13,21,24,28-29H,4,6,10,14,27H2,(H,30,31)/t21-,24-/m0/s1
InChIKeyPOWWGVCHYWFULU-URXFXBBRSA-N
MW452.94 g/mol
LogP4.59
Rot. Bonds7

About 3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid

3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (PubChem CID 24949564) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
PubChem CID24949564
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
SMILESNc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
InChIInChI=1S/C25H25ClN2O4/c26-19-3-1-2-16(8-19)24(29)14-28-21-6-4-15-5-7-22(11-17(15)10-21)32-23-12-18(25(30)31)9-20(27)13-23/h1-3,5,7-9,11-13,21,24,28-29H,4,6,10,14,27H2,(H,30,31)/t21-,24-/m0/s1
InChIKeyPOWWGVCHYWFULU-URXFXBBRSA-N
XLogP4.59
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The IUPAC name of 3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid (CID 24949564) is 3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid.
What is the SMILES notation for 3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The canonical SMILES for 3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid is Nc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
The InChIKey is POWWGVCHYWFULU-URXFXBBRSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c26-19-3-1-2-16(8-19)24(29)14-28-21-6-4-15-5-7-22(11-17(15)10-21)32-23-12-18(25(30)31)9-20(27)13-23/h1-3,5,7-9,11-13,21,24,28-29H,4,6,10,14,27H2,(H,30,31)/t21-,24-/m0/s1.
What are the key properties of 3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid?
3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid has a molecular weight of 452.94 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[(7S)-7-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid is sourced from PubChem (CID 24949564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).