2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate

C50H54N6O19 — CID 162008854

IUPAC2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)/C(C#N)=C/c1ccc(O)cc1.CCOC(=O)CNCC(=O)OCC.N#C/C(=C\c1ccc(O)cc1)C(=O)N(CC(=O)O)CC(=O)O.N#C/C(=C\c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H20N2O6.C14H12N2O6.C10H7NO3.C8H15NO4/c1-3-25-16(22)11-20(12-17(23)26-4-2)18(24)14(10-19)9-13-5-7-15(21)8-6-13;15-6-10(5-9-1-3-11(17)4-2-9)14(22)16(7-12(18)19)8-13(20)21;11-6-8(10(13)14)5-7-1-3-9(12)4-2-7;1-3-12-7(10)5-9-6-8(11)13-4-2/h5-9,21H,3-4,11-12H2,1-2H3;1-5,17H,7-8H2,(H,18,19)(H,20,21);1-5,12H,(H,13,14);9H,3-6H2,1-2H3/b14-9+;10-5+;8-5+;
InChIKeyYTEUBOUEFZSZII-UYTQTMJOSA-N
MW1043.00 g/mol
LogP2.64
Rot. Bonds22

About 2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate

2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 162008854) has the molecular formula C50H54N6O19 and a molecular weight of 1043.00 g/mol. Its IUPAC name is 2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Name2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate
PubChem CID162008854
Molecular FormulaC50H54N6O19
Molecular Weight1043.00 g/mol
Exact Mass1042.34
IUPAC Name2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)/C(C#N)=C/c1ccc(O)cc1.CCOC(=O)CNCC(=O)OCC.N#C/C(=C\c1ccc(O)cc1)C(=O)N(CC(=O)O)CC(=O)O.N#C/C(=C\c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H20N2O6.C14H12N2O6.C10H7NO3.C8H15NO4/c1-3-25-16(22)11-20(12-17(23)26-4-2)18(24)14(10-19)9-13-5-7-15(21)8-6-13;15-6-10(5-9-1-3-11(17)4-2-9)14(22)16(7-12(18)19)8-13(20)21;11-6-8(10(13)14)5-7-1-3-9(12)4-2-7;1-3-12-7(10)5-9-6-8(11)13-4-2/h5-9,21H,3-4,11-12H2,1-2H3;1-5,17H,7-8H2,(H,18,19)(H,20,21);1-5,12H,(H,13,14);9H,3-6H2,1-2H3/b14-9+;10-5+;8-5+;
InChIKeyYTEUBOUEFZSZII-UYTQTMJOSA-N
XLogP2.64
TPSA401.81 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.00
LogP ≤ 52.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate 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

2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine
CID 173051232
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
2-methylpropyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577795
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
(E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 58602281
potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
CID 135072604
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate?
The IUPAC name of 2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate (CID 162008854) is 2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for 2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for 2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate is CCOC(=O)CN(CC(=O)OCC)C(=O)/C(C#N)=C/c1ccc(O)cc1.CCOC(=O)CNCC(=O)OCC.N#C/C(=C\c1ccc(O)cc1)C(=O)N(CC(=O)O)CC(=O)O.N#C/C(=C\c1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate?
The InChIKey is YTEUBOUEFZSZII-UYTQTMJOSA-N. The full InChI is InChI=1S/C18H20N2O6.C14H12N2O6.C10H7NO3.C8H15NO4/c1-3-25-16(22)11-20(12-17(23)26-4-2)18(24)14(10-19)9-13-5-7-15(21)8-6-13;15-6-10(5-9-1-3-11(17)4-2-9)14(22)16(7-12(18)19)8-13(20)21;11-6-8(10(13)14)5-7-1-3-9(12)4-2-7;1-3-12-7(10)5-9-6-8(11)13-4-2/h5-9,21H,3-4,11-12H2,1-2H3;1-5,17H,7-8H2,(H,18,19)(H,20,21);1-5,12H,(H,13,14);9H,3-6H2,1-2H3/b14-9+;10-5+;8-5+;.
What are the key properties of 2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate?
2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 1043.00 g/mol, XLogP of 2.64, 22 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid;(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;ethyl 2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]acetate;ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 162008854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).