but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol

C25H27NO7 — CID 67538447

IUPACbut-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESC[C@@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)cc(O)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H23NO3.C4H4O4/c1-14(9-16-7-4-6-15-5-2-3-8-20(15)16)22-13-21(25)17-10-18(23)12-19(24)11-17;5-3(6)1-2-4(7)8/h2-8,10-12,14,21-25H,9,13H2,1H3;1-2H,(H,5,6)(H,7,8)/t14-,21+;/m0./s1
InChIKeyVHTPTYDENQQKIZ-ZOLBUBSWSA-N
MW453.49 g/mol
LogP3.22
Rot. Bonds8

About but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol

but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol (PubChem CID 67538447) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Namebut-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
PubChem CID67538447
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Namebut-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESC[C@@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)cc(O)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C21H23NO3.C4H4O4/c1-14(9-16-7-4-6-15-5-2-3-8-20(15)16)22-13-21(25)17-10-18(23)12-19(24)11-17;5-3(6)1-2-4(7)8/h2-8,10-12,14,21-25H,9,13H2,1H3;1-2H,(H,5,6)(H,7,8)/t14-,21+;/m0./s1
InChIKeyVHTPTYDENQQKIZ-ZOLBUBSWSA-N
XLogP3.22
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2R)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 67539129
5-[(1S)-1-hydroxy-2-[[(2R)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 16736096
5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid
CID 67537373
3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-N-(2-naphthalen-1-ylethyl)benzamide
CID 68836499
5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol
CID 146025810
3-[1-hydroxy-2-[1-(4-methylnaphthalen-1-yl)propan-2-ylamino]ethyl]phenol
CID 129056709
2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
CID 163913441
(4E)-9,12-dihydroxy-11-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]-2,7-dioxabicyclo[6.3.1]dodeca-1(12),4,8,10-tetraene-3,6-dione
CID 140603946
4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]naphthalen-1-ol
CID 163749959
5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
CID 123133226
4-[(1-naphthalen-1-ylpropan-2-ylamino)methyl]phenol
CID 129056722
(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 68717826

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol (CID 67538447) is but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol is C[C@@H](Cc1cccc2ccccc12)NC[C@@H](O)c1cc(O)cc(O)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol?
The InChIKey is VHTPTYDENQQKIZ-ZOLBUBSWSA-N. The full InChI is InChI=1S/C21H23NO3.C4H4O4/c1-14(9-16-7-4-6-15-5-2-3-8-20(15)16)22-13-21(25)17-10-18(23)12-19(24)11-17;5-3(6)1-2-4(7)8/h2-8,10-12,14,21-25H,9,13H2,1H3;1-2H,(H,5,6)(H,7,8)/t14-,21+;/m0./s1.
What are the key properties of but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol?
but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol has a molecular weight of 453.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 67538447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).