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99880-61-2 | tert-butyl (2S)-2-[[2-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoate
CAS No: 99880-61-2 Catalog No: AG003W6O MDL No:
Product Description
Catalog Number:
AG003W6O
Chemical Name:
tert-butyl (2S)-2-[[2-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoate
CAS Number:
99880-61-2
Molecular Formula:
C25H39N3O5S
Molecular Weight:
493.6593
IUPAC Name:
tert-butyl (2S)-2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
InChI:
InChI=1S/C25H39N3O5S/c1-7-17(2)21(28-22(30)19(26-16-29)13-14-34-6)23(31)27-20(24(32)33-25(3,4)5)15-18-11-9-8-10-12-18/h8-12,16-17,19-21H,7,13-15H2,1-6H3,(H,26,29)(H,27,31)(H,28,30)/t17?,19-,20-,21?/m0/s1
InChI Key:
LGCLOMQDQUYJHH-WWFYLNGCSA-N
SMILES:
CSCC[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)OC(C)(C)C)Cc1ccccc1)C(CC)C)NC=O
Properties
Complexity:
661
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
493.261g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
493.663g/mol
Monoisotopic Mass:
493.261g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| ADAM17 activity during human neutrophil activation and apoptosis. | European journal of immunology 20060401 |
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