1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

C22H36N4O4 — CID 118320934

IUPAC1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C(CN)CNC(C)(C)C)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H36N4O4/c1-14(2)30-20(27)25-13-15(3)26(21(28)29-7)18-9-8-16(10-19(18)25)17(11-23)12-24-22(4,5)6/h8-10,14-15,17,24H,11-13,23H2,1-7H3/t15-,17?/m0/s1
InChIKeyPJRGBXYEOXFQPF-MYJWUSKBSA-N
MW420.55 g/mol
LogP3.44
Rot. Bonds5

About 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 118320934) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
PubChem CID118320934
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C(CN)CNC(C)(C)C)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H36N4O4/c1-14(2)30-20(27)25-13-15(3)26(21(28)29-7)18-9-8-16(10-19(18)25)17(11-23)12-24-22(4,5)6/h8-10,14-15,17,24H,11-13,23H2,1-7H3/t15-,17?/m0/s1
InChIKeyPJRGBXYEOXFQPF-MYJWUSKBSA-N
XLogP3.44
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate with MolForge

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Related Compounds

propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320829
propan-2-yl (3S)-4-acetyl-7-[1-amino-3-[(2-amino-2-oxoethyl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080579
propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320838
propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320858
1-O-methyl 4-O-propan-2-yl 6-bromo-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 123540281
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146340678
(4-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080941
propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123915519
1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 123929344
1-O-methyl 4-O-propan-2-yl (2S)-6-[6-(4-amino-4-oxobutyl)-3-pyridinyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 144846578
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118320856
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340985

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 118320934) is 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is COC(=O)N1c2ccc(C(CN)CNC(C)(C)C)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The InChIKey is PJRGBXYEOXFQPF-MYJWUSKBSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-14(2)30-20(27)25-13-15(3)26(21(28)29-7)18-9-8-16(10-19(18)25)17(11-23)12-24-22(4,5)6/h8-10,14-15,17,24H,11-13,23H2,1-7H3/t15-,17?/m0/s1.
What are the key properties of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 420.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 118320934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).