(S)-Methyl-2-naphthoylamino-3-(4-nitrophenyl)propionate
PubChem CID: 10474776
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| Compound Synonyms | 247580-43-4, SB 328437, SB-328437, L-Phenylalanine, N-(1-naphthalenylcarbonyl)-4-nitro-, methyl ester, methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate, CHEMBL33227, methyl (2S)-2-(naphthalene-2-carbonylamino)-3-(4-nitrophenyl)propanoate, (S)-Methyl-2-naphthoylamino-3-(4-nitrophenyl)propionate, SCHEMBL3930225, DTXSID30440571, HMS3414E05, HMS3678E05, XJA58043, BDBM50100021, AKOS024457730, AKOS040745353, NCGC00370865-01, DA-77712, MS-26166, HY-103363, CS-0027749, F81757, SB 328437, >=98% (HPLC), BRD-K78720403-001-01-6, Methyl (S)-2-(1-naphthamido)-3-(4-nitrophenyl)propanoate, (S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid methyl ester, METHYL (2S)-2-(NAPHTHALEN-1-YLFORMAMIDO)-3-(4-NITROPHENYL)PROPANOATE |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C21H18N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMFGCGRAIBLAFY-IBGZPJMESA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -5.072 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.643 |
| Compound Name | (S)-Methyl-2-naphthoylamino-3-(4-nitrophenyl)propionate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.122 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.120437942857143 |
| Inchi | InChI=1S/C21H18N2O5/c1-28-21(25)19(13-14-9-11-16(12-10-14)23(26)27)22-20(24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3,(H,22,24)/t19-/m0/s1 |
| Smiles | COC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC3=CC=CC=C32 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients