ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate

C12H22N2O6 — CID 59909410

IUPACethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate
SMILESCCOC(=O)[C@H](CC)NC(=O)C(=O)NCC(OC)OC
InChIInChI=1S/C12H22N2O6/c1-5-8(12(17)20-6-2)14-11(16)10(15)13-7-9(18-3)19-4/h8-9H,5-7H2,1-4H3,(H,13,15)(H,14,16)/t8-/m0/s1
InChIKeyDLKCNAPTYRCDMD-QMMMGPOBSA-N
MW290.32 g/mol
LogP-0.82
Rot. Bonds8

About ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate

ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate (PubChem CID 59909410) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate
PubChem CID59909410
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Nameethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate
SMILESCCOC(=O)[C@H](CC)NC(=O)C(=O)NCC(OC)OC
InChIInChI=1S/C12H22N2O6/c1-5-8(12(17)20-6-2)14-11(16)10(15)13-7-9(18-3)19-4/h8-9H,5-7H2,1-4H3,(H,13,15)(H,14,16)/t8-/m0/s1
InChIKeyDLKCNAPTYRCDMD-QMMMGPOBSA-N
XLogP-0.82
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate?
The IUPAC name of ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate (CID 59909410) is ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate is CCOC(=O)[C@H](CC)NC(=O)C(=O)NCC(OC)OC.
What is the InChIKey of ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate?
The InChIKey is DLKCNAPTYRCDMD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-5-8(12(17)20-6-2)14-11(16)10(15)13-7-9(18-3)19-4/h8-9H,5-7H2,1-4H3,(H,13,15)(H,14,16)/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate?
ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate has a molecular weight of 290.32 g/mol, XLogP of -0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]amino]butanoate is sourced from PubChem (CID 59909410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).