diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

C21H23N3O7 — CID 661668

IUPACdiethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)N(CC(N)=O)c1ccccc12
InChIInChI=1S/C21H23N3O7/c1-4-29-18(26)15-11(3)31-17(23)16(19(27)30-5-2)21(15)12-8-6-7-9-13(12)24(20(21)28)10-14(22)25/h6-9H,4-5,10,23H2,1-3H3,(H2,22,25)/t21-/m0/s1
InChIKeyOEVRZIFBORDABJ-NRFANRHFSA-N
MW429.43 g/mol
LogP0.36
Rot. Bonds6

About diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate (PubChem CID 661668) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
PubChem CID661668
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Namediethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)N(CC(N)=O)c1ccccc12
InChIInChI=1S/C21H23N3O7/c1-4-29-18(26)15-11(3)31-17(23)16(19(27)30-5-2)21(15)12-8-6-7-9-13(12)24(20(21)28)10-14(22)25/h6-9H,4-5,10,23H2,1-3H3,(H2,22,25)/t21-/m0/s1
InChIKeyOEVRZIFBORDABJ-NRFANRHFSA-N
XLogP0.36
TPSA151.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5'-Allyl 3'-ethyl 2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3242178
Methyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CID 2860638
ethyl 2-amino-1'-methyl-2',5-dioxospiro[7,8-dihydro-6H-chromene-4,3'-indole]-3-carboxylate
CID 4305752
Ethyl 2'-amino-3'-cyano-2-oxo-6'-propylspiro[indoline-3,4'-pyran]-5'-carboxylate
CID 2841243
Ethyl 2-amino-7,7-dimethyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
CID 2860287
methyl 2'-amino-7'-methyl-2,5'-dioxo-1,2-dihydro-5'H-spiro[indole-3,4'-pyrano[3,2-c]pyran]-3'-carboxylate
CID 2961860
Isopropyl 5'-acetyl-2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CID 2961861
Benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-prop-2-ynyl-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3242793
(S)-butyl 2-amino-2',5-dioxo-5,6,7,8-tetrahydrospiro[chromene-4,3'-indoline]-3-carboxylate
CID 661495
ethyl 2-amino-4',4',6',7-tetramethyl-2',5-dioxo-4'H,5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate
CID 2958099
ethyl 2-amino-4',4',6',7-tetramethyl-2',5-dioxo-5',6'-dihydro-4'H,5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate
CID 2958116
methyl (2'-amino-3'-cyano-7'-methyl-2,5'-dioxo-5'H-spiro[indole-3,4'-pyrano[4,3-b]pyran]-1(2H)-yl)acetate
CID 3236699

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The IUPAC name of diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate (CID 661668) is diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate.
What is the SMILES notation for diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The canonical SMILES for diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate is CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)N(CC(N)=O)c1ccccc12.
What is the InChIKey of diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
The InChIKey is OEVRZIFBORDABJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-4-29-18(26)15-11(3)31-17(23)16(19(27)30-5-2)21(15)12-8-6-7-9-13(12)24(20(21)28)10-14(22)25/h6-9H,4-5,10,23H2,1-3H3,(H2,22,25)/t21-/m0/s1.
What are the key properties of diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate?
diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate has a molecular weight of 429.43 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-2'-amino-1-(2-amino-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate is sourced from PubChem (CID 661668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).