2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate

C66H68N4O14S2 — CID 159260625

IUPAC2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.CCOC(=O)C(Cc1ccccc1)C(=O)O.CCOC(=O)C(Cc1ccccc1)C(=O)OCC.O=C(O)C(Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H20N2O3S.C19H16N2O3S.C14H18O4.C12H14O4/c1-2-26-20(25)17(13-15-9-5-3-6-10-15)19(24)23-21-22-18(14-27-21)16-11-7-4-8-12-16;22-17(15(18(23)24)11-13-7-3-1-4-8-13)21-19-20-16(12-25-19)14-9-5-2-6-10-14;1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11;1-2-16-12(15)10(11(13)14)8-9-6-4-3-5-7-9/h3-12,14,17H,2,13H2,1H3,(H,22,23,24);1-10,12,15H,11H2,(H,23,24)(H,20,21,22);5-9,12H,3-4,10H2,1-2H3;3-7,10H,2,8H2,1H3,(H,13,14)
InChIKeyKWLPLQYMFKOOOH-UHFFFAOYSA-N
MW1205.42 g/mol
LogP11.33
Rot. Bonds24

About 2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate

2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate (PubChem CID 159260625) has the molecular formula C66H68N4O14S2 and a molecular weight of 1205.42 g/mol. Its IUPAC name is 2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate.

Molecular Properties

Compound Name2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate
PubChem CID159260625
Molecular FormulaC66H68N4O14S2
Molecular Weight1205.42 g/mol
Exact Mass1204.42
IUPAC Name2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.CCOC(=O)C(Cc1ccccc1)C(=O)O.CCOC(=O)C(Cc1ccccc1)C(=O)OCC.O=C(O)C(Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H20N2O3S.C19H16N2O3S.C14H18O4.C12H14O4/c1-2-26-20(25)17(13-15-9-5-3-6-10-15)19(24)23-21-22-18(14-27-21)16-11-7-4-8-12-16;22-17(15(18(23)24)11-13-7-3-1-4-8-13)21-19-20-16(12-25-19)14-9-5-2-6-10-14;1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11;1-2-16-12(15)10(11(13)14)8-9-6-4-3-5-7-9/h3-12,14,17H,2,13H2,1H3,(H,22,23,24);1-10,12,15H,11H2,(H,23,24)(H,20,21,22);5-9,12H,3-4,10H2,1-2H3;3-7,10H,2,8H2,1H3,(H,13,14)
InChIKeyKWLPLQYMFKOOOH-UHFFFAOYSA-N
XLogP11.33
TPSA263.78 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.42
LogP ≤ 511.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate with MolForge

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Related Compounds

(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)pentanamide
CID 139370957
benzyl N-[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 1103584
ethyl (2R,4Z)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143265994
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)propanamide;hydrochloride
CID 153333164
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 15336479
2-methyl-3-(methylamino)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 119670232
N-[(2S)-1-oxo-3-phenyl-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]furan-2-carboxamide
CID 41097129
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19177050
ethyl (2R)-2-benzyl-3-(2-methylanilino)-3-oxopropanoate
CID 2288463

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate?
The IUPAC name of 2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate (CID 159260625) is 2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate.
What is the SMILES notation for 2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate?
The canonical SMILES for 2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate is CCOC(=O)C(Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.CCOC(=O)C(Cc1ccccc1)C(=O)O.CCOC(=O)C(Cc1ccccc1)C(=O)OCC.O=C(O)C(Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate?
The InChIKey is KWLPLQYMFKOOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S.C19H16N2O3S.C14H18O4.C12H14O4/c1-2-26-20(25)17(13-15-9-5-3-6-10-15)19(24)23-21-22-18(14-27-21)16-11-7-4-8-12-16;22-17(15(18(23)24)11-13-7-3-1-4-8-13)21-19-20-16(12-25-19)14-9-5-2-6-10-14;1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11;1-2-16-12(15)10(11(13)14)8-9-6-4-3-5-7-9/h3-12,14,17H,2,13H2,1H3,(H,22,23,24);1-10,12,15H,11H2,(H,23,24)(H,20,21,22);5-9,12H,3-4,10H2,1-2H3;3-7,10H,2,8H2,1H3,(H,13,14).
What are the key properties of 2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate?
2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate has a molecular weight of 1205.42 g/mol, XLogP of 11.33, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-ethoxy-3-oxopropanoic acid;2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoic acid;diethyl 2-benzylpropanedioate;ethyl 2-benzyl-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate is sourced from PubChem (CID 159260625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).