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Fmoc-D-Val-D-Cit-PAB

CAT: 0127-OR1032024Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR1032024Size:1 Each
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CAS Number
1350456-69-7
Purity
98%
Smiles
OCC(C=C1)=CC=C1NC([C@@H](CCCNC(N)=O)NC([C@@H](C(C)C)NC(OCC2C3=CC=CC=C3C4=CC=CC=C42)=O)=O)=O

Chemical Information

Fmoc-D-Val-D-Cit-PAB
CAS Number1350456-69-7
PubChem CID155882735
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC33H39N5O6
Molecular Weight601.7
XLogP3.3
Topological Polar Surface Area172
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count44
Formal Charge0
Complexity948
SMILES
CC(C)[C@H](C(=O)N[C@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27)31(41)37-28(12-7-17-35-32(34)42)30(40)36-22-15-13-21(18-39)14-16-22/h3-6,8-11,13-16,20,27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)(H,38,43)(H3,34,35,42)/t28-,29-/m1/s1
InChIKey
DALMAZHDNFCDRP-FQLXRVMXSA-N
Chemical Structure
2D Structure
2D structure of Fmoc-D-Val-D-Cit-PAB
CAS: 1350456-69-7
CID: 155882735
Formula: C33H39N5O6
MW: 601.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.7
XLogP33.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass601.29003398
Monoisotopic Mass601.29003398
Topological Polar Surface Area172 Ų
Heavy Atom Count44
Formal Charge0
Complexity948
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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