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4294-25-1 | 2-(2-(2-Amino-4-methylpentanamido);acetamido);-3-phenylpropanoic acid
CAS No: 4294-25-1 Catalog No: AG003PU3 MDL No:MFCD00020428
Product Description
Catalog Number:
AG003PU3
Chemical Name:
2-(2-(2-Amino-4-methylpentanamido);acetamido);-3-phenylpropanoic acid
CAS Number:
4294-25-1
Molecular Formula:
C17H25N3O4
Molecular Weight:
335.3981
MDL Number:
MFCD00020428
IUPAC Name:
2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-phenylpropanoic acid
InChI:
InChI=1S/C17H25N3O4/c1-11(2)8-13(18)16(22)19-10-15(21)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChI Key:
KEVYYIMVELOXCT-UHFFFAOYSA-N
SMILES:
CC(CC(C(=O)NCC(=O)NC(C(=O)O)Cc1ccccc1)N)C
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
335.185g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
335.404g/mol
Monoisotopic Mass:
335.185g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.5
Literature
| Title | Journal |
|---|---|
| Peptide torsion angle measurements: effects of nondilute spin pairs on carbon-observed, deuterium-dephased PM5-REDOR. | Journal of magnetic resonance (San Diego, Calif. : 1997) 20010101 |
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