4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid

C26H27NO6 — CID 70185624

IUPAC4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid
SMILESNC(CCC(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1)[C@@H](O)COc1ccccc1
InChIInChI=1S/C26H27NO6/c27-23(24(28)16-33-21-4-2-1-3-5-21)15-14-22(17-6-10-19(11-7-17)25(29)30)18-8-12-20(13-9-18)26(31)32/h1-13,22-24,28H,14-16,27H2,(H,29,30)(H,31,32)/t23?,24-/m0/s1
InChIKeyPAMZNGNVJXKZIS-CGAIIQECSA-N
MW449.50 g/mol
LogP3.76
Rot. Bonds11

About 4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid

4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid (PubChem CID 70185624) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid.

Molecular Properties

Compound Name4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid
PubChem CID70185624
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid
SMILESNC(CCC(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1)[C@@H](O)COc1ccccc1
InChIInChI=1S/C26H27NO6/c27-23(24(28)16-33-21-4-2-1-3-5-21)15-14-22(17-6-10-19(11-7-17)25(29)30)18-8-12-20(13-9-18)26(31)32/h1-13,22-24,28H,14-16,27H2,(H,29,30)(H,31,32)/t23?,24-/m0/s1
InChIKeyPAMZNGNVJXKZIS-CGAIIQECSA-N
XLogP3.76
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid
CID 154450532
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
(4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one
CID 11390719
4-phenoxy-2-phenylbutane-1,3-diol
CID 57253485
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
(2S,3R)-1-phenoxybutane-2,3-diol
CID 91592541
(2R,3S)-1-phenoxybutane-2,3-diol
CID 91247113
(2S)-3-amino-1-(1H-indol-4-yloxy)-6,6-bis(4-methoxyphenyl)hexan-2-ol
CID 70185649
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
tert-butyl (2S)-2-amino-3-phenoxypropanoate
CID 163342114

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid?
The IUPAC name of 4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid (CID 70185624) is 4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid.
What is the SMILES notation for 4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid?
The canonical SMILES for 4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid is NC(CCC(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1)[C@@H](O)COc1ccccc1.
What is the InChIKey of 4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid?
The InChIKey is PAMZNGNVJXKZIS-CGAIIQECSA-N. The full InChI is InChI=1S/C26H27NO6/c27-23(24(28)16-33-21-4-2-1-3-5-21)15-14-22(17-6-10-19(11-7-17)25(29)30)18-8-12-20(13-9-18)26(31)32/h1-13,22-24,28H,14-16,27H2,(H,29,30)(H,31,32)/t23?,24-/m0/s1.
What are the key properties of 4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid?
4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid has a molecular weight of 449.50 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid is sourced from PubChem (CID 70185624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).