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Molecule
Propanoic Acid, 2,2-Dimethyl-, 4-[[[2-[[(Carboxymethyl)Amino]Carbonyl]Phenyl]Amino]Sulfonyl]Phenyl Ester, Sodium Salt, Hydrate (1:1:4)
CAS: 201677-61-4 · C20H30N2NaO11S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 201677-61-4
- Molecular Formula
- C20H30N2NaO11S
- Molecular Mass
- 529.52 g/mol
Identifiers
CAS Registry Number
201677-61-4
SMILES
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(O)=NCC(=O)O)cc1.O.O.O.O.[Na]
InChI Key
ZTSWBOROHLPTLV-UHFFFAOYSA-N
InChI
InChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2
Names and Synonyms
- Propanoic Acid, 2,2-Dimethyl-, 4-[[[2-[[(Carboxymethyl)Amino]Carbonyl]Phenyl]Amino]Sulfonyl]Phenyl Ester, Sodium Salt, Hydrate (1:1:4) Systematic Name
- Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester, sodium salt, hydrate (1:1:4) Synonym
- Glycine, N-[2-[[[4-(2,2-dimethyl-1-oxopropoxy)phenyl]sulfonyl]amino]benzoyl]-, monosodium salt, tetrahydrate Synonym
- LY 544349 sodium tetrahydrate Synonym
- Sivelestat sodium tetrahydrate Synonym
- Elaspol 100 Synonym
- Elaspol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 529.52 g/mol | CAS Common Chemistry |
| 529.5200000000003 g/mol | RDKit | |
| 530.521 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CNC(=O)C=1C=CC=CC1NS(=O)(=O)C2=CC=C(OC(=O)C(C)(C)C)C=C2.O | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTSWBOROHLPTLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester, sodium salt, hydrate (1:1:4) | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 268.36 Ų | RDKit |
| LogP | -0.8514999999999999 | RDKit |
| -0.8515 | RDKit | |
| Molar Refractivity | 130.6603000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 529.1468000599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 529.52 g/mol. Edit any field — others recompute live.
