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Molecule
(Αr)-Α-[[(4-Ethyl-2,3-Dioxo-1-Piperazinyl)Carbonyl]Amino]-4-Hydroxybenzeneacetic Acid
CAS: 62893-24-7 · C15H17N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62893-24-7
- Molecular Formula
- C15H17N3O6
- Molecular Mass
- 335.32 g/mol
Identifiers
CAS Registry Number
62893-24-7
SMILES
CCN1CCN(C(O)=N[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)C1=O
InChI Key
IPARGUVYMOMVNU-LLVKDONJSA-N
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
Names and Synonyms
- (Αr)-Α-[[(4-Ethyl-2,3-Dioxo-1-Piperazinyl)Carbonyl]Amino]-4-Hydroxybenzeneacetic Acid Synonym
- Benzeneacetic acid, α-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxy-, (αR)- Synonym
- Benzeneacetic acid, α-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxy-, (R)- Synonym
- (αR)-α-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-4-hydroxybenzeneacetic acid Synonym
- HO-EPCP Synonym
- (2R)-2-[(4-Ethyl-2,3-dioxopiperazinyl)carbonylamino]-2-(4-hydroxyphenyl)acetic acid Synonym
- (2R)-2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.32 g/mol | CAS Common Chemistry |
| 335.3160000000001 g/mol | RDKit | |
| 335.316 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 |
| 130.28 Ų | chempirical lib | |
| LogP | 0.12259999999999938 | RDKit |
| 0.1226 | RDKit | |
| Molar Refractivity | 82.51440000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 335.111735264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 335.32 g/mol. Edit any field — others recompute live.
