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(Αr)-Α-[[(4-Ethyl-2,3-Dioxo-1-Piperazinyl)Carbonyl]Amino]-4-Hydroxybenzeneacetic Acid
CAS: 62893-24-7 | C15H17N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62893-24-7
Molecular Formula:
C15H17N3O6
Molecular Mass:
335.32 g/mol
Names and Synonyms:
(Αr)-Α-[[(4-Ethyl-2,3-Dioxo-1-Piperazinyl)Carbonyl]Amino]-4-Hydroxybenzeneacetic Acid
Benzeneacetic acid, α-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxy-, (αR)-
Benzeneacetic acid, α-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxy-, (R)-
(αR)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxybenzeneacetic acid
HO-EPCP
(2R)-2-[(4-Ethyl-2,3-dioxopiperazinyl)carbonylamino]-2-(4-hydroxyphenyl)acetic acid
(2R)-2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetic acid
Identifiers:
SMILES:
CCN1CCN(C(O)=N[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)C1=O
InChI:
InChI=1S/C15H17N3O6/c1-2-17-7-8-18(13(21)12(17)20)15(24)16-11(14(22)23)9-3-5-10(19)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H,16,24)(H,22,23)/t11-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.32 g/mol | CAS Common Chemistry |
| 335.3160000000001 g/mol | RDKit | |
| 335.111735264 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H17N3O6/c1-2-17-7-8-18(13(21)12(17)20)15(24)16-11(14(22)23)9-3-5-10(19)6-4-9/h3-6,11,19H,2,7-8H2,1H3,(H,16,24)(H,22,23)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IPARGUVYMOMVNU-LLVKDONJSA-N | CAS Common Chemistry |
| Name | (αR)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxybenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 130.74 Ų | RDKit |
| LogP | 0.12259999999999938 | RDKit |
| Molar Refractivity | 82.51440000000004 | RDKit |
