(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol

C20H31NO7 — CID 70360449

IUPAC(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CNC(C)(C)C)c(CCO)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H27NO3.C4H4O4/c1-12-5-6-15(13(9-12)7-8-18)20-11-14(19)10-17-16(2,3)4;5-3(6)1-2-4(7)8/h5-6,9,14,17-19H,7-8,10-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m0./s1
InChIKeyYIDBCRZBKPJPAK-FXSDFHGDSA-N
MW397.47 g/mol
LogP1.37
Rot. Bonds9

About (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol

(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol (PubChem CID 70360449) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol
PubChem CID70360449
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CNC(C)(C)C)c(CCO)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H27NO3.C4H4O4/c1-12-5-6-15(13(9-12)7-8-18)20-11-14(19)10-17-16(2,3)4;5-3(6)1-2-4(7)8/h5-6,9,14,17-19H,7-8,10-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m0./s1
InChIKeyYIDBCRZBKPJPAK-FXSDFHGDSA-N
XLogP1.37
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol with MolForge

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Related Compounds

(E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)
CID 24832569
1-[2-[(tert-butylamino)methyl]-4-methylphenoxy]propan-2-ol
CID 63326862
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
(E)-but-2-enedioic acid;6-[3-(tert-butylamino)-2-hydroxypropoxy]-4H-1,4-benzothiazin-3-one
CID 24835399
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
CID 139024800
1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid
CID 24905848
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
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol (CID 70360449) is (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol is Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c(CCO)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol?
The InChIKey is YIDBCRZBKPJPAK-FXSDFHGDSA-N. The full InChI is InChI=1S/C16H27NO3.C4H4O4/c1-12-5-6-15(13(9-12)7-8-18)20-11-14(19)10-17-16(2,3)4;5-3(6)1-2-4(7)8/h5-6,9,14,17-19H,7-8,10-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol?
(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol has a molecular weight of 397.47 g/mol, XLogP of 1.37, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[2-(2-hydroxyethyl)-4-methylphenoxy]propan-2-ol is sourced from PubChem (CID 70360449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).