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Molecule
Fudosteine
CAS: 13189-98-5 · C6H13NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13189-98-5
- Molecular Formula
- C6H13NO3S
- Molecular Mass
- 179.24 g/mol
Identifiers
CAS Registry Number
13189-98-5
SMILES
N[C@@H](CSCCCO)C(=O)O
InChI Key
KINWYTAUPKOPCQ-YFKPBYRVSA-N
InChI
InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1
Names and Synonyms
- Fudosteine Common Name
- L-Cysteine, S-(3-hydroxypropyl)- Synonym
- Alanine, 3-[(3-hydroxypropyl)thio]-, L- Synonym
- Alanine, 3-[(3-hydroxypropyl)thio]- Synonym
- S-(3-Hydroxypropyl)-L-cysteine Synonym
- S-(3-Hydroxypropyl)cysteine Synonym
- (-)-3-[(3-hydroxypropyl)thio]-L-alanine Synonym
- Fudosteine Synonym
- SS 320A Synonym
- Spelear Synonym
- Cleanal Synonym
- (2R)-2-Amino-3-(3-hydroxypropylsulfanyl)propanoic acid Synonym
- (2R)-2-Amino-3-[(3-hydroxypropyl)sulfanyl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.24 g/mol | CAS Common Chemistry |
| 179.241 g/mol | RDKit | |
| 179.234 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(N)CSCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO3S/c7-5(6(9)10)4-11-3-1-2-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KINWYTAUPKOPCQ-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | Fudosteine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | -0.48610000000000025 | RDKit |
| -0.4861 | RDKit | |
| Molar Refractivity | 44.639000000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 179.061614276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 179.24 g/mol. Edit any field — others recompute live.
