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Fudosteine
CAS: 13189-98-5 | C6H13NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13189-98-5
Molecular Formula:
C6H13NO3S
Molecular Mass:
179.24 g/mol
Names and Synonyms:
Fudosteine
L-Cysteine, S-(3-hydroxypropyl)-
Alanine, 3-[(3-hydroxypropyl)thio]-, L-
Alanine, 3-[(3-hydroxypropyl)thio]-
S-(3-Hydroxypropyl)-L-cysteine
S-(3-Hydroxypropyl)cysteine
(-)-3-[(3-hydroxypropyl)thio]-L-alanine
Fudosteine
SS 320A
Spelear
Cleanal
(2R)-2-Amino-3-(3-hydroxypropylsulfanyl)propanoic acid
(2R)-2-Amino-3-[(3-hydroxypropyl)sulfanyl]propanoic acid
Identifiers:
SMILES:
N[C@@H](CSCCCO)C(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.24 g/mol | CAS Common Chemistry |
| 179.241 g/mol | RDKit | |
| 179.061614276 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 44.639000000000024 | RDKit |
