| CAS Number | 502640-94-0 |
| Catalog Number | AG006VIJ(AGN-PC-0S7CR3) |
| Chemical Name | Fmoc-Asp(Otbu)-(Hmb)Gly-OH |
| IUPAC Name | 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-[(2-hydroxy-4-methoxyphenyl)methyl]amino]acetic acid |
| InChI | InChI=1S/C33H36N2O9/c1-33(2,3)44-30(39)16-27(31(40)35(18-29(37)38)17-20-13-14-21(42-4)15-28(20)36)34-32(41)43-19-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-15,26-27,36H,16-19H2,1-4H3,(H,34,41)(H,37,38)/t27-/m0/s1 |
| InChI Key | XDJHXXOYIQLAEM-MHZLTWQESA-N |
| MDL Number | MFCD06656487 |
| Molecular Formula | C34H37NO9 |
| Molecular Weight | 603.6589 |
| SMILES | OC1=C(CN(CC(O)=O)C([C@@H](CC(OCC2C(C=CC=C3)=C3C4=C2C=CC=C4)=O)CC(OC(C)(C)C)=O)=O)C=CC(OC)=C1 |
| Synonyms | Fmoc-Asp(Otbu)-(Hmb)Gly-OH,
502640-94-0,
Fmoc-L-Asp(OtBu)-HmbGly-OH,
Fmoc-Asp(OtBu)-N-(2-hydroxy-4-methoxy-Bzl)-Gly-OH,
AC1MBT45,
CTK8E8849,
DTXSID60373308,
6794AH,
MFCD06656487,
ZINC71788155,
AKOS030242558,
RT-012972,
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-[(2-hydroxy-4-methoxyphenyl)methyl]amino]acetic acid,
Fmoc-Asp(OtBu)-N(Hmb)-Gly-OH,
C33H36N2O9,
CID2756239,
CID 2756239,
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| Complexity | 992 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 604.242g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 604.656g/mol |
| Monoisotopic Mass | 604.242g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 152A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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