(Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile

C19H27N3O6 — CID 12919762

IUPAC(Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile
SMILESCc1cnc(OC[C@@H](O)CNC(C)(C)C)c(C#N)c1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H23N3O2.C4H4O4/c1-10-7-17-14(13(6-16)11(10)2)20-9-12(19)8-18-15(3,4)5;5-3(6)1-2-4(7)8/h7,12,18-19H,8-9H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-;/m0./s1
InChIKeyIGVAIDLXZGJHNQ-OURKGEEVSA-N
MW393.44 g/mol
LogP1.41
Rot. Bonds7

About (Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile

(Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile (PubChem CID 12919762) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile
PubChem CID12919762
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name(Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile
SMILESCc1cnc(OC[C@@H](O)CNC(C)(C)C)c(C#N)c1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H23N3O2.C4H4O4/c1-10-7-17-14(13(6-16)11(10)2)20-9-12(19)8-18-15(3,4)5;5-3(6)1-2-4(7)8/h7,12,18-19H,8-9H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-;/m0./s1
InChIKeyIGVAIDLXZGJHNQ-OURKGEEVSA-N
XLogP1.41
TPSA152.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.41
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;(2S)-1-(tert-butylamino)-3-[(3-pyrrol-1-yl-2-pyridinyl)oxy]propan-2-ol
CID 160617953
(E)-but-2-enedioic acid;3-[3-(tert-butylamino)-2-hydroxypropoxy]propanenitrile
CID 110181617
1-(tert-butylamino)-3-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol
CID 12919771
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472
(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol
CID 70360449
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
(Z)-4-[(2S)-1-(tert-butylamino)-3-[(5-cyano-2-methyl-1,3-thiazol-4-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 70547687
(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
CID 6446626
(Z)-but-2-enedioic acid;2-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]pyridine-3-carbonitrile
CID 70587092
1-(tert-butylamino)-3-(2,3-diamino-4,5-dimethylphenoxy)propan-2-ol
CID 20513342
(E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one
CID 24835399

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile?
The IUPAC name of (Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile (CID 12919762) is (Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile is Cc1cnc(OC[C@@H](O)CNC(C)(C)C)c(C#N)c1C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile?
The InChIKey is IGVAIDLXZGJHNQ-OURKGEEVSA-N. The full InChI is InChI=1S/C15H23N3O2.C4H4O4/c1-10-7-17-14(13(6-16)11(10)2)20-9-12(19)8-18-15(3,4)5;5-3(6)1-2-4(7)8/h7,12,18-19H,8-9H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile?
(Z)-but-2-enedioic acid;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile has a molecular weight of 393.44 g/mol, XLogP of 1.41, 7 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;2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4,5-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 12919762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).