5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid

C21H26N2O7 — CID 67537373

IUPAC5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid
SMILESC[C@@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H22N2O3.C4H4O4/c1-11(6-12-2-4-14(18)5-3-12)19-10-17(22)13-7-15(20)9-16(21)8-13;5-3(6)1-2-4(7)8/h2-5,7-9,11,17,19-22H,6,10,18H2,1H3;1-2H,(H,5,6)(H,7,8)/t11-,17+;/m0./s1
InChIKeyBHTVUPDFZAPXCD-VFZPIINCSA-N
MW418.45 g/mol
LogP1.65
Rot. Bonds8

About 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid

5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid (PubChem CID 67537373) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid.

Molecular Properties

Compound Name5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid
PubChem CID67537373
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid
SMILESC[C@@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H22N2O3.C4H4O4/c1-11(6-12-2-4-14(18)5-3-12)19-10-17(22)13-7-15(20)9-16(21)8-13;5-3(6)1-2-4(7)8/h2-5,7-9,11,17,19-22H,6,10,18H2,1H3;1-2H,(H,5,6)(H,7,8)/t11-,17+;/m0./s1
InChIKeyBHTVUPDFZAPXCD-VFZPIINCSA-N
XLogP1.65
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 51.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-[1-(4-aminophenyl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,3-diol
CID 67537362
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
CID 90002784
5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
CID 123133226
but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 67538447
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-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67929030
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67859728
(E)-but-2-enedioic acid;bis(N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]phenyl]formamide)
CID 66509068
[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl] carbamate
CID 67530908
2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
CID 70534879
N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide
CID 68837489
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid?
The IUPAC name of 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid (CID 67537373) is 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid.
What is the SMILES notation for 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid?
The canonical SMILES for 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid is C[C@@H](Cc1ccc(N)cc1)NC[C@@H](O)c1cc(O)cc(O)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid?
The InChIKey is BHTVUPDFZAPXCD-VFZPIINCSA-N. The full InChI is InChI=1S/C17H22N2O3.C4H4O4/c1-11(6-12-2-4-14(18)5-3-12)19-10-17(22)13-7-15(20)9-16(21)8-13;5-3(6)1-2-4(7)8/h2-5,7-9,11,17,19-22H,6,10,18H2,1H3;1-2H,(H,5,6)(H,7,8)/t11-,17+;/m0./s1.
What are the key properties of 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid?
5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid has a molecular weight of 418.45 g/mol, XLogP of 1.65, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol;but-2-enedioic acid is sourced from PubChem (CID 67537373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).