(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid

C19H24N2O6 — CID 120615547

IUPAC(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O)C(=O)O
InChIInChI=1S/C19H24N2O6/c1-2-3-4-14(19(24)25)20-17(22)13-7-8-21(18(13)23)12-5-6-15-16(11-12)27-10-9-26-15/h5-6,11,13-14H,2-4,7-10H2,1H3,(H,20,22)(H,24,25)/t13?,14-/m0/s1
InChIKeyMCSIJYBDZFWIBQ-KZUDCZAMSA-N
MW376.41 g/mol
LogP1.57
Rot. Bonds7

About (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid

(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid (PubChem CID 120615547) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
PubChem CID120615547
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O)C(=O)O
InChIInChI=1S/C19H24N2O6/c1-2-3-4-14(19(24)25)20-17(22)13-7-8-21(18(13)23)12-5-6-15-16(11-12)27-10-9-26-15/h5-6,11,13-14H,2-4,7-10H2,1H3,(H,20,22)(H,24,25)/t13?,14-/m0/s1
InChIKeyMCSIJYBDZFWIBQ-KZUDCZAMSA-N
XLogP1.57
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

N-(1-aminohexan-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 119666731
(2S)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 120614725
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 120580781
N-[1-(aminomethyl)cyclopentyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 119566588
(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372035
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
CID 120615350
N-[2-(aminomethyl)cyclohexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119610803
(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363163
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364643
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
CID 3796406
(2S)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119366393

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid (CID 120615547) is (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)C1CCN(c2ccc3c(c2)OCCO3)C1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
The InChIKey is MCSIJYBDZFWIBQ-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-2-3-4-14(19(24)25)20-17(22)13-7-8-21(18(13)23)12-5-6-15-16(11-12)27-10-9-26-15/h5-6,11,13-14H,2-4,7-10H2,1H3,(H,20,22)(H,24,25)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid?
(2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid has a molecular weight of 376.41 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120615547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).