(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol

C20H27N3O6 — CID 160617953

IUPAC(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1ncccc1-n1cccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H23N3O2.C4H4O4/c1-16(2,3)18-11-13(20)12-21-15-14(7-6-8-17-15)19-9-4-5-10-19;5-3(6)1-2-4(7)8/h4-10,13,18,20H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-;/m0./s1
InChIKeyRGIIOJAZIATNDP-FTUYNFQWSA-N
MW405.45 g/mol
LogP1.71
Rot. Bonds8

About (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol

(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol (PubChem CID 160617953) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol
PubChem CID160617953
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1ncccc1-n1cccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H23N3O2.C4H4O4/c1-16(2,3)18-11-13(20)12-21-15-14(7-6-8-17-15)19-9-4-5-10-19;5-3(6)1-2-4(7)8/h4-10,13,18,20H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-;/m0./s1
InChIKeyRGIIOJAZIATNDP-FTUYNFQWSA-N
XLogP1.71
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol
CID 70532891
(Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide
CID 159281346
(Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile
CID 12919762
(Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile
CID 70587092
(E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
CID 88622524
(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol
CID 70360449
(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
CID 6446626
bis((Z)-but-2-enedioic acid);(2S)-1-(tert-butylamino)-3-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenoxy]propan-2-ol
CID 12941090
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768
(Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate
CID 45267146
1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol (CID 160617953) is (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol is CC(C)(C)NC[C@H](O)COc1ncccc1-n1cccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol?
The InChIKey is RGIIOJAZIATNDP-FTUYNFQWSA-N. The full InChI is InChI=1S/C16H23N3O2.C4H4O4/c1-16(2,3)18-11-13(20)12-21-15-14(7-6-8-17-15)19-9-4-5-10-19;5-3(6)1-2-4(7)8/h4-10,13,18,20H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol?
(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol has a molecular weight of 405.45 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol is sourced from PubChem (CID 160617953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).