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Ac-VDVAD-pNA

CAT: 0024-sc-311279Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-311279Size:1 mg
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CAS Number
189684-53-5

Chemical Information

N-Acetylvalyl-alpha-aspartylvalylalanyl-N-(4-nitrophenyl)-alpha-asparagine
CAS Number189684-53-5
PubChem CID44135308
IUPAC Name3-[2-[[2-[[2-[(2-acetamido-3-methylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-(4-nitroanilino)-4-oxobutanoic acid
Molecular FormulaC29H41N7O12
Molecular Weight679.7
XLogP-0.1
Topological Polar Surface Area295
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Heavy Atom Count48
Formal Charge0
Complexity1230
SMILES
CC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C29H41N7O12/c1-13(2)23(31-16(6)37)29(46)34-20(12-22(40)41)27(44)35-24(14(3)4)28(45)30-15(5)25(42)33-19(11-21(38)39)26(43)32-17-7-9-18(10-8-17)36(47)48/h7-10,13-15,19-20,23-24H,11-12H2,1-6H3,(H,30,45)(H,31,37)(H,32,43)(H,33,42)(H,34,46)(H,35,44)(H,38,39)(H,40,41)
InChIKey
SIOKOOKURWWOID-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Acetylvalyl-alpha-aspartylvalylalanyl-N-(4-nitrophenyl)-alpha-asparagine
CAS: 189684-53-5
CID: 44135308
Formula: C29H41N7O12
MW: 679.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight679.7
XLogP3-0.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Exact Mass679.28131977
Monoisotopic Mass679.28131977
Topological Polar Surface Area295 Ų
Heavy Atom Count48
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes