| CAS Number | 870964-67-3 |
| Catalog Number | AG01E5LB |
| Chemical Name | 4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic Acid |
| IUPAC Name | 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid |
| InChI | InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1 |
| InChI Key | RZNUIYPHQFXBAN-XLIONFOSSA-N |
| MDL Number | MFCD30533424 |
| Molecular Formula | C24H26N2O2 |
| Molecular Weight | 374.4754 |
| SMILES | O=C(O)CC1=CC=C(N2C[C@@H](N[C@@H](C4=C3C=CC=CC3=CC=C4)C)CC2)C=C1 |
| UNII | E58MLH082P |
| Synonyms | Evocalcet,
UNII-E58MLH082P,
870964-67-3,
E58MLH082P,
Evocalcet [INN],
Orkedia (TN),
Evocalcet (JAN/INN),
GTPL9042,
SCHEMBL14668291,
KHK-7580,
DB12388,
MT-4580,
SB18696,
Benzeneacetic acid, 4-((3S)-3-(((1R)-1-(1-naphthalenyl)ethyl)amino)-1-pyrrolidinyl)-,
HY-17613,
CS-0014698,
D11063,
2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid,
4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneaceticAcid,
|
| Complexity | 517 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 374.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 374.484g/mol |
| Monoisotopic Mass | 374.199g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 52.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
Lot Number