(S)-3-(Allylthio)-2-aminopropanoic acid
PubChem CID: 10313252
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| Compound Synonyms | 770742-93-3, (S)-3-(Allylthio)-2-aminopropanoic acid, S-ALLYL-D-CYSTEINE, L-DEOXYALLIIN, (2S)-2-amino-3-prop-2-enylsulfanylpropanoic acid, S-2-Propenyl-D-cysteine (~90%), MFCD00210474, D-Cysteine, S-2-propenyl-, (S)-3-(Allylthio)-2-aminopropanoic Acid, S-2-Propen-1-yl-D-cysteine, (S)-3-(Allylthio)-2-aminopropanoicacid, SPECTRUM1505005, SCHEMBL16230008, AKOS016843493, CCG-214732, HY-W048286, AS-12178, DA-77659, CS-0100203, D70846, (2S)-2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid, (S)-3-(Allylthio)-2-aminopropanoic acid (H-D-Cys(All)-OH) |
|---|---|
| Topological Polar Surface Area | 88.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-3-prop-2-enylsulfanylpropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.1 |
| Molecular Formula | C6H11NO2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFAHNWWNDFHPOH-RXMQYKEDSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.728 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.169 |
| Compound Name | (S)-3-(Allylthio)-2-aminopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 161.051 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 161.051 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 161.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.7944988 |
| Inchi | InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1 |
| Smiles | C=CCSC[C@H](C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients