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

C26H27NO6 — CID 154450532

IUPAC4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid
SMILESNC(Oc1ccccc1)[C@@H](O)CCCC(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H27NO6/c27-24(33-21-5-2-1-3-6-21)23(28)8-4-7-22(17-9-13-19(14-10-17)25(29)30)18-11-15-20(16-12-18)26(31)32/h1-3,5-6,9-16,22-24,28H,4,7-8,27H2,(H,29,30)(H,31,32)/t23-,24?/m0/s1
InChIKeyDOYIGBWPHBMCKK-UXMRNZNESA-N
MW449.50 g/mol
LogP4.11
Rot. Bonds11

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

4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid (PubChem CID 154450532) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid.

Molecular Properties

Compound Name4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid
PubChem CID154450532
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid
SMILESNC(Oc1ccccc1)[C@@H](O)CCCC(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H27NO6/c27-24(33-21-5-2-1-3-6-21)23(28)8-4-7-22(17-9-13-19(14-10-17)25(29)30)18-11-15-20(16-12-18)26(31)32/h1-3,5-6,9-16,22-24,28H,4,7-8,27H2,(H,29,30)(H,31,32)/t23-,24?/m0/s1
InChIKeyDOYIGBWPHBMCKK-UXMRNZNESA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-amino-7,7-bis(4-methoxyphenyl)-1-phenoxyheptan-2-ol;hydrochloride
CID 159124710
4-[(5R)-4-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid
CID 70185624
1-amino-5-anilino-1-phenoxypentan-2-ol
CID 20520933
1-amino-5-(2,6-dimethylanilino)-1-phenoxypentan-2-ol
CID 20520919
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid
CID 90733848
phenyl-[4-(1,2,3,8-tetrahydroxyoctoxy)phenyl]methanone
CID 174676519
4-(1-amino-5-methylhexyl)benzoic acid
CID 67326826
4-(1-hydroxy-4-phenylbutyl)benzoic acid
CID 14816598
4-[(1S,2R)-1-amino-2-carboxy-2-hydroxyethyl]benzoic acid
CID 70149736
ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate
CID 160975671
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid?
The IUPAC name of 4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid (CID 154450532) is 4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid.
What is the SMILES notation for 4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid?
The canonical SMILES for 4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid is NC(Oc1ccccc1)[C@@H](O)CCCC(c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid?
The InChIKey is DOYIGBWPHBMCKK-UXMRNZNESA-N. The full InChI is InChI=1S/C26H27NO6/c27-24(33-21-5-2-1-3-6-21)23(28)8-4-7-22(17-9-13-19(14-10-17)25(29)30)18-11-15-20(16-12-18)26(31)32/h1-3,5-6,9-16,22-24,28H,4,7-8,27H2,(H,29,30)(H,31,32)/t23-,24?/m0/s1.
What are the key properties of 4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid?
4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid has a molecular weight of 449.50 g/mol, XLogP of 4.11, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-6-amino-1-(4-carboxyphenyl)-5-hydroxy-6-phenoxyhexyl]benzoic acid is sourced from PubChem (CID 154450532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).