diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate

C16H20N2O4 — CID 14315603

IUPACdiethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
SMILESCCOC(=O)C(N)(Cc1c[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C16H20N2O4/c1-3-21-14(19)16(17,15(20)22-4-2)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,18H,3-4,9,17H2,1-2H3
InChIKeyKANUWVRMUOALHB-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.53
Rot. Bonds6

About diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate

diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate (PubChem CID 14315603) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
PubChem CID14315603
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namediethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
SMILESCCOC(=O)C(N)(Cc1c[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C16H20N2O4/c1-3-21-14(19)16(17,15(20)22-4-2)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,18H,3-4,9,17H2,1-2H3
InChIKeyKANUWVRMUOALHB-UHFFFAOYSA-N
XLogP1.53
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
CID 10313865
diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
CID 11502438
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
CID 154079459
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
methyl (2S)-2-amino-2-(deuteriomethyl)-3-(1H-indol-3-yl)propanoate
CID 57296369
(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 10017089
diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
CID 5154678
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate (CID 14315603) is diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate is CCOC(=O)C(N)(Cc1c[nH]c2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate?
The InChIKey is KANUWVRMUOALHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-21-14(19)16(17,15(20)22-4-2)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,18H,3-4,9,17H2,1-2H3.
What are the key properties of diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate?
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate has a molecular weight of 304.35 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate is sourced from PubChem (CID 14315603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).