(2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride

C23H31ClN4O6 — CID 22877912

IUPAC(2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride
SMILESCOc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.C[C@@H](O)[C@H](N)C(N)=O.Cl
InChIInChI=1S/C19H20N2O4.C4H10N2O2.ClH/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3;1-2(7)3(5)4(6)8;/h5-10H,21H2,1-4H3;2-3,7H,5H2,1H3,(H2,6,8);1H/b14-7-;;/t;2-,3+;/m.1./s1
InChIKeyZTICDOHJFGAXEY-WEYCVXBLSA-N
MW494.98 g/mol
LogP1.97
Rot. Bonds8

About (2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride

(2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride (PubChem CID 22877912) has the molecular formula C23H31ClN4O6 and a molecular weight of 494.98 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride
PubChem CID22877912
Molecular FormulaC23H31ClN4O6
Molecular Weight494.98 g/mol
Exact Mass494.19
IUPAC Name(2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride
SMILESCOc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.C[C@@H](O)[C@H](N)C(N)=O.Cl
InChIInChI=1S/C19H20N2O4.C4H10N2O2.ClH/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3;1-2(7)3(5)4(6)8;/h5-10H,21H2,1-4H3;2-3,7H,5H2,1H3,(H2,6,8);1H/b14-7-;;/t;2-,3+;/m.1./s1
InChIKeyZTICDOHJFGAXEY-WEYCVXBLSA-N
XLogP1.97
TPSA176.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride?
The IUPAC name of (2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride (CID 22877912) is (2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride is COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.C[C@@H](O)[C@H](N)C(N)=O.Cl.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride?
The InChIKey is ZTICDOHJFGAXEY-WEYCVXBLSA-N. The full InChI is InChI=1S/C19H20N2O4.C4H10N2O2.ClH/c1-22-16-6-5-12(8-15(16)21)7-14(11-20)13-9-17(23-2)19(25-4)18(10-13)24-3;1-2(7)3(5)4(6)8;/h5-10H,21H2,1-4H3;2-3,7H,5H2,1H3,(H2,6,8);1H/b14-7-;;/t;2-,3+;/m.1./s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride?
(2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride has a molecular weight of 494.98 g/mol, XLogP of 1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 22877912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).