2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate

C19H25NO6 — CID 139835763

IUPAC2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
SMILESC[C@H](NCCc1ccc(OCC(=O)O)cc1)[C@H](O)c1ccc(O)cc1.O
InChIInChI=1S/C19H23NO5.H2O/c1-13(19(24)15-4-6-16(21)7-5-15)20-11-10-14-2-8-17(9-3-14)25-12-18(22)23;/h2-9,13,19-21,24H,10-12H2,1H3,(H,22,23);1H2/t13-,19-;/m0./s1
InChIKeyFEMRZUMOVDMWRI-VCUOZSJQSA-N
MW363.41 g/mol
LogP1.29
Rot. Bonds9

About 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate

2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate (PubChem CID 139835763) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate.

Molecular Properties

Compound Name2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
PubChem CID139835763
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
SMILESC[C@H](NCCc1ccc(OCC(=O)O)cc1)[C@H](O)c1ccc(O)cc1.O
InChIInChI=1S/C19H23NO5.H2O/c1-13(19(24)15-4-6-16(21)7-5-15)20-11-10-14-2-8-17(9-3-14)25-12-18(22)23;/h2-9,13,19-21,24H,10-12H2,1H3,(H,22,23);1H2/t13-,19-;/m0./s1
InChIKeyFEMRZUMOVDMWRI-VCUOZSJQSA-N
XLogP1.29
TPSA130.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate with MolForge

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Related Compounds

benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 70173354
2-[2-bromo-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
CID 11553608
(1S,2R)-2-(2-phenylethylamino)-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 69303183
4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid
CID 139884994
ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 22671925
(2R)-2-[4-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]phenoxy]propanoic acid
CID 67002110
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
CID 10690668
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
methyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 12993102
4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69104103
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate?
The IUPAC name of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate (CID 139835763) is 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate.
What is the SMILES notation for 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate?
The canonical SMILES for 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate is C[C@H](NCCc1ccc(OCC(=O)O)cc1)[C@H](O)c1ccc(O)cc1.O.
What is the InChIKey of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate?
The InChIKey is FEMRZUMOVDMWRI-VCUOZSJQSA-N. The full InChI is InChI=1S/C19H23NO5.H2O/c1-13(19(24)15-4-6-16(21)7-5-15)20-11-10-14-2-8-17(9-3-14)25-12-18(22)23;/h2-9,13,19-21,24H,10-12H2,1H3,(H,22,23);1H2/t13-,19-;/m0./s1.
What are the key properties of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate?
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate has a molecular weight of 363.41 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate is sourced from PubChem (CID 139835763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).