3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid

C21H27N3O7 — CID 4837363

IUPAC3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCCC(=O)O
InChIInChI=1S/C21H27N3O7/c1-12(2)19(21(29)22-6-5-18(26)27)23-20(28)13-9-17(25)24(11-13)14-3-4-15-16(10-14)31-8-7-30-15/h3-4,10,12-13,19H,5-9,11H2,1-2H3,(H,22,29)(H,23,28)(H,26,27)
InChIKeyQDUWSBZPFHRXMS-UHFFFAOYSA-N
MW433.46 g/mol
LogP0.54
Rot. Bonds8

About 3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid

3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 4837363) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
PubChem CID4837363
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCCC(=O)O
InChIInChI=1S/C21H27N3O7/c1-12(2)19(21(29)22-6-5-18(26)27)23-20(28)13-9-17(25)24(11-13)14-3-4-15-16(10-14)31-8-7-30-15/h3-4,10,12-13,19H,5-9,11H2,1-2H3,(H,22,29)(H,23,28)(H,26,27)
InChIKeyQDUWSBZPFHRXMS-UHFFFAOYSA-N
XLogP0.54
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 92508290
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41076575
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4837446
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4964831
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42958647
(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41102116
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 18160481
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 128940381

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 4837363) is 3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC(C)C(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
The InChIKey is QDUWSBZPFHRXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-12(2)19(21(29)22-6-5-18(26)27)23-20(28)13-9-17(25)24(11-13)14-3-4-15-16(10-14)31-8-7-30-15/h3-4,10,12-13,19H,5-9,11H2,1-2H3,(H,22,29)(H,23,28)(H,26,27).
What are the key properties of 3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid?
3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 433.46 g/mol, XLogP of 0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 4837363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).