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RR-11a analog 100mg

CAT: 0628-A21569-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A21569-100Size:100 mg
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CAS Number
685543-66-2

Chemical Information

ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CAS Number685543-66-2
PubChem CID11294791
IUPAC Nameethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
Molecular FormulaC22H29N5O8
Molecular Weight491.5
XLogP0
Topological Polar Surface Area186
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count35
Formal Charge0
Complexity810
SMILES
CCOC(=O)/C=C/C(=O)N(CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C22H29N5O8/c1-4-34-19(30)11-10-18(29)27(12-17(23)28)26-21(32)15(3)24-20(31)14(2)25-22(33)35-13-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,28)(H,24,31)(H,25,33)(H,26,32)/b11-10+/t14-,15-/m0/s1
InChIKey
YGVKPQSVBJEMMQ-BWLFODOESA-N
Chemical Structure
2D Structure
2D structure of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CAS: 685543-66-2
CID: 11294791
Formula: C22H29N5O8
MW: 491.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.5
XLogP30
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass491.20161290
Monoisotopic Mass491.20161290
Topological Polar Surface Area186 Ų
Heavy Atom Count35
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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