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102714-80-7 | L-Phenylalanine, N-[N-[N-[(1,1-dimethylethoxy)carbonyl]-L-methionyl]-2-methylalanyl]-, methyl ester (9CI)
CAS No: 102714-80-7 Catalog No: AG00087N MDL No:
Product Description
Catalog Number:
AG00087N
Chemical Name:
L-Phenylalanine, N-[N-[N-[(1,1-dimethylethoxy)carbonyl]-L-methionyl]-2-methylalanyl]-, methyl ester (9CI)
CAS Number:
102714-80-7
Molecular Formula:
C24H37N3O6S
Molecular Weight:
495.6321
IUPAC Name:
methyl (2S)-2-[4-aminobutanoyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
InChI:
InChI=1S/C24H37N3O6S/c1-24(2,3)33-23(31)26-18(13-15-34-5)21(29)27(20(28)12-9-14-25)19(22(30)32-4)16-17-10-7-6-8-11-17/h6-8,10-11,18-19H,9,12-16,25H2,1-5H3,(H,26,31)/t18-,19-/m0/s1
InChI Key:
RBUHHRUNPPJPIR-OALUTQOASA-N
SMILES:
CSCC[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)OC)Cc1ccccc1)(C)C)NC(=O)OC(C)(C)C
Properties
Complexity:
676
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
495.24g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
495.635g/mol
Monoisotopic Mass:
495.24g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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