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

C23H29N5O6 — CID 22877846

IUPAC(2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.NC(=O)C[C@H](N)C(N)=O
InChIInChI=1S/C19H20N2O4.C4H9N3O2/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;5-2(4(7)9)1-3(6)8/h5-10H,21H2,1-4H3;2H,1,5H2,(H2,6,8)(H2,7,9)/b14-7-;/t;2-/m.0/s1
InChIKeyAJGNXPTWGWUPEX-HMUHETQKSA-N
MW471.51 g/mol
LogP1.04
Rot. Bonds9

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

(2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 22877846) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID22877846
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name(2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.NC(=O)C[C@H](N)C(N)=O
InChIInChI=1S/C19H20N2O4.C4H9N3O2/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;5-2(4(7)9)1-3(6)8/h5-10H,21H2,1-4H3;2H,1,5H2,(H2,6,8)(H2,7,9)/b14-7-;/t;2-/m.0/s1
InChIKeyAJGNXPTWGWUPEX-HMUHETQKSA-N
XLogP1.04
TPSA198.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.04
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'}

Analyze (2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-amino-4-methylpentanamide
CID 67567315
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2-aminopropanamide;hydrochloride
CID 22877904
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2S)-2,6-diaminohexanamide
CID 67567881
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;(2R,3R)-2-amino-3-methylpentanamide
CID 67567312
(2R)-2-amino-5-(diaminomethylideneamino)pentanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 22877827
(2S,3R)-2-amino-3-hydroxybutanamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;hydrochloride
CID 22877912
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;tert-butyl N-(2-amino-2-oxoethyl)carbamate
CID 22877895
2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide
CID 69348706
(Z)-3-[4-(aminomethyl)phenyl]-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174922115
bis(3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile);9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 173339102
3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile;9H-fluoren-9-ylmethyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 67567556
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 22877846) is (2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1N.NC(=O)C[C@H](N)C(N)=O.
What is the InChIKey of (2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is AJGNXPTWGWUPEX-HMUHETQKSA-N. The full InChI is InChI=1S/C19H20N2O4.C4H9N3O2/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;5-2(4(7)9)1-3(6)8/h5-10H,21H2,1-4H3;2H,1,5H2,(H2,6,8)(H2,7,9)/b14-7-;/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 471.51 g/mol, XLogP of 1.04, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 22877846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).