| CAS Number | 89545-20-0 |
| Catalog Number | AG00JKIX(AGN-PC-0VP6WS) |
| Chemical Name | (Boc-Lys9)-Neurotensin (9-13)-methyl ester hydrochloride salt |
| IUPAC Name | methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate |
| InChI | InChI=1S/C38H62N6O9/c1-9-24(4)31(34(48)41-29(21-23(2)3)36(50)52-8)43-32(46)28(22-25-15-17-26(45)18-16-25)40-33(47)30-14-12-20-44(30)35(49)27(13-10-11-19-39)42-37(51)53-38(5,6)7/h15-18,23-24,27-31,45H,9-14,19-22,39H2,1-8H3,(H,40,47)(H,41,48)(H,42,51)(H,43,46)/t24-,27-,28-,29-,30-,31-/m0/s1 |
| InChI Key | AUHQZSDJRFBFIE-RKIKPYJTSA-N |
| MDL Number | MFCD00237194 |
| Molecular Formula | C38H62N6O9 |
| Molecular Weight | 746.9337 |
| SMILES | CCC(C)C(C(=O)NC(CC(C)C)C(=O)OC)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)OC(C)(C)C |
| Synonyms | Boc-(Lys9)-Neurotensin (9-13)-methyl ester,
ZINC150663561,
89545-20-0,
|
| Complexity | 1220 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 6 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 746.458g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 53 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 746.947g/mol |
| Monoisotopic Mass | 746.458g/mol |
| Rotatable Bond Count | 22 |
| Topological Polar Surface Area | 219A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number