methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate

C18H18N2O4 — CID 10639819

IUPACmethyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate
SMILESCOC(=O)[C@@H](N)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C18H18N2O4/c1-24-18(23)14(19)9-4-10-20-16(21)12-7-2-5-11-6-3-8-13(15(11)12)17(20)22/h2-3,5-8,14H,4,9-10,19H2,1H3/t14-/m0/s1
InChIKeyQOTDJRBERPDFMH-AWEZNQCLSA-N
MW326.35 g/mol
LogP1.72
Rot. Bonds5

About methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate

methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate (PubChem CID 10639819) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate
PubChem CID10639819
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate
SMILESCOC(=O)[C@@H](N)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C18H18N2O4/c1-24-18(23)14(19)9-4-10-20-16(21)12-7-2-5-11-6-3-8-13(15(11)12)17(20)22/h2-3,5-8,14H,4,9-10,19H2,1H3/t14-/m0/s1
InChIKeyQOTDJRBERPDFMH-AWEZNQCLSA-N
XLogP1.72
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate with MolForge

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Related Compounds

methyl (2S)-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-(phenylmethoxycarbonylamino)pentanoate
CID 10766387
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
N-(3-aminobutyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide;hydrochloride
CID 119495415
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide
CID 177427945
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4280885

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate?
The IUPAC name of methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate (CID 10639819) is methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate.
What is the SMILES notation for methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate?
The canonical SMILES for methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate is COC(=O)[C@@H](N)CCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate?
The InChIKey is QOTDJRBERPDFMH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-24-18(23)14(19)9-4-10-20-16(21)12-7-2-5-11-6-3-8-13(15(11)12)17(20)22/h2-3,5-8,14H,4,9-10,19H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate?
methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate has a molecular weight of 326.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate is sourced from PubChem (CID 10639819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).