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LY 368962 Dimethyl Ester

CAT: 0572-TRC-L486705-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L486705-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1798887-66-7
Synonyms
N-[4-[3-(2,6-Diamino-1,4-dihydro-4-oxo-5-pyrimidinyl)-3-oxopropyl]benzoyl]-L-glutamic Acid Dimethyl Ester
Hazard Statement
No Data Available
Smiles
O=C(OC)CC[C@@H](C(OC)=O)NC(C1=CC=C(CCC(C2=C(N)NC(N)=NC2=O)=O)C=C1)=O
Molecular Formula
C21H25N5O7
Molecular Weight
459.45
InChI
InChI=1S/C21H25N5O7/c1-32-15(28)10-8-13(20(31)33-2)24-18(29)12-6-3-11(4-7-12)5-9-14(27)16-17(22)25-21(23)26-19(16)30/h3-4,6-7,13H,5,8-10H2,1-2H3,(H,24,29)(H5,22,23,25,26,30)/t13-/m0/s1
Additionnal Information
IUPAC name: dimethyl (4-(3-(2,6-diamino-4-oxo-1,4-dihydropyrimidin-5-yl)-3-oxopropyl)benzoyl)-L-glutamate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

LY 368962 Dimethyl Ester
CAS Number1798887-66-7
PubChem CID137262660
IUPAC Namedimethyl (2S)-2-[[4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-3-oxopropyl]benzoyl]amino]pentanedioate
Molecular FormulaC21H25N5O7
Molecular Weight459.5
XLogP0
Topological Polar Surface Area192
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count33
Formal Charge0
Complexity859
SMILES
COC(=O)CC[C@@H](C(=O)OC)NC(=O)C1=CC=C(C=C1)CCC(=O)C2=C(N=C(NC2=O)N)N
InChI
InChI=1S/C21H25N5O7/c1-32-15(28)10-8-13(20(31)33-2)24-18(29)12-6-3-11(4-7-12)5-9-14(27)16-17(22)25-21(23)26-19(16)30/h3-4,6-7,13H,5,8-10H2,1-2H3,(H,24,29)(H5,22,23,25,26,30)/t13-/m0/s1
InChIKey
DIPRZQWTSAXGQU-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of LY 368962 Dimethyl Ester
CAS: 1798887-66-7
CID: 137262660
Formula: C21H25N5O7
MW: 459.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.5
XLogP30
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass459.17539815
Monoisotopic Mass459.17539815
Topological Polar Surface Area192 Ų
Heavy Atom Count33
Formal Charge0
Complexity859
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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