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Fmoc-His-Aib-Oh Tfa

CAT: 1330-1446013-08-6Size: EachDry Ice: NoHazardous: No
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CAT#:1330-1446013-08-6Size:Each
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CAS Number
1446013-08-6

Chemical Information

2-(((2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoyl)amino)-2-methyl-propanoic acid Trifluoroacetic acid salt (1:1)
CAS Number1446013-08-6
PubChem CID168446839
IUPAC Name2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC27H27F3N4O7
Molecular Weight576.5
Topological Polar Surface Area171
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity821
SMILES
CC(C)(C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C25H26N4O5.C2HF3O2/c1-25(2,23(31)32)29-22(30)21(11-15-12-26-14-27-15)28-24(33)34-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20;3-2(4,5)1(6)7/h3-10,12,14,20-21H,11,13H2,1-2H3,(H,26,27)(H,28,33)(H,29,30)(H,31,32);(H,6,7)/t21-;/m0./s1
InChIKey
HKIYFCVPNDIRNF-BOXHHOBZSA-N
Chemical Structure
2D Structure
2D structure of 2-(((2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoyl)amino)-2-methyl-propanoic acid Trifluoroacetic acid salt (1:1)
CAS: 1446013-08-6
CID: 168446839
Formula: C27H27F3N4O7
MW: 576.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass576.18318370
Monoisotopic Mass576.18318370
Topological Polar Surface Area171 Ų
Heavy Atom Count41
Formal Charge0
Complexity821
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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