| CAS Number | 70324-66-2 |
| Catalog Number | AG0069PN(AGN-PC-0TXZZ6) |
| Chemical Name | (2S,3S)-2-Amino-3-methyl-N-(4-nitrophenyl)pentanamide |
| IUPAC Name | (2S,3S)-2-amino-3-methyl-N-(4-nitrophenyl)pentanamide |
| InChI | InChI=1S/C12H17N3O3/c1-3-8(2)11(13)12(16)14-9-4-6-10(7-5-9)15(17)18/h4-8,11H,3,13H2,1-2H3,(H,14,16)/t8-,11-/m0/s1 |
| InChI Key | NCCAUSZFESISCS-KWQFWETISA-N |
| MDL Number | MFCD00238006 |
| Molecular Formula | C12H17N3O3 |
| Molecular Weight | 251.2817 |
| SMILES | CC[C@H](C)[C@H](N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O |
| Synonyms | H-ILE-PNA,
70324-66-2,
(2S,3S)-2-amino-3-methyl-N-(4-nitrophenyl)pentanamide,
L-Isoleucine 4-nitroanilide,
AC1OLRMN,
SCHEMBL5582019,
ZINC4899770,
7184AH,
MFCD00238006,
AKOS010392251,
SEL14852116,
AJ-52585,
AK144291,
AS-49215,
ST24034124,
C12H17N3O3,
CID7408569,
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| Complexity | 295 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.286g/mol |
| Monoisotopic Mass | 251.127g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number