Oxytocin, 1-(2-hydroxy-3-mercaptopropionic acid)-
Basic information
- CAS
35924-96-0- Standard SMILES
CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O- InChIKey
YPORZIRFDNUCBA-OMTOYRQASA-N- Molecular formula
- C43H65N11O13S2
- Average molar mass
- 1,008.2 g/mol
- Monoisotopic mass
- 1,007.42047352
Overview
RN given refers to (L)-isomer
Names & identifiers
- Preferred name
- Oxytocin, 1-(2-hydroxy-3-mercaptopropionic acid)-
- IUPAC
- (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
- English name
- oxytocin, 1-(2-hydroxy-3-mercaptopropionic acid)-
- Molecular formula
- C43H65N11O13S2
- Molecular weight
- 1008.1721
Names & synonyms
Oxhmpa35924-96-01-(2-Hydroxy-3-mercaptopropionic acid)oxytocinOxytocin, 1-(2-hydroxy-3-mercaptopropionic acid)-RefChem:169112Oxytocin, 1-(L-2-hydroxy-3-mercaptopropanoic acid)-Hydroxyoxytocin[1-(L-2-Hydroxy-3-mercaptopropanoic acid)]oxytocin(+)-N-[(R)-2-Hydroxy-3-mercapto(1)propionyl]-L-Tyr-L-Ile-L-Gln-L-Asn-L-Cys(1)-L-Pro-L-Leu-Gly-NH2
Database identifiers
- CAS
35924-96-0- PubChem CID
- 169733
Properties
Computed structural properties
- XLogP
- -2.3
- Topological polar surface area
- 444 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 17
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,870
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…