dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate

C15H22N4O8 — CID 46833858

IUPACdimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22N4O8/c1-8(2)13(23)18-6-10(21)16-5-9(20)17-7-11(22)19-12(14(24)26-3)15(25)27-4/h12H,1,5-7H2,2-4H3,(H,16,21)(H,17,20)(H,18,23)(H,19,22)
InChIKeyWGFLOXQHEBODAI-UHFFFAOYSA-N
MW386.36 g/mol
LogP-3.26
Rot. Bonds10

About dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate

dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate (PubChem CID 46833858) has the molecular formula C15H22N4O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
PubChem CID46833858
Molecular FormulaC15H22N4O8
Molecular Weight386.36 g/mol
Exact Mass386.14
IUPAC Namedimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22N4O8/c1-8(2)13(23)18-6-10(21)16-5-9(20)17-7-11(22)19-12(14(24)26-3)15(25)27-4/h12H,1,5-7H2,2-4H3,(H,16,21)(H,17,20)(H,18,23)(H,19,22)
InChIKeyWGFLOXQHEBODAI-UHFFFAOYSA-N
XLogP-3.26
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 5-3.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate with MolForge

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Related Compounds

bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 46834144
ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate
CID 139974005
methyl (2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]propanoate
CID 134741415
methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 23278807
methyl 2-[(2-acetamidoacetyl)amino]propanoate
CID 3128467
diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate
CID 15053734
dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 141226367
N-(hydroxymethyl)-2-methylprop-2-enamide;methyl prop-2-enoate
CID 158189106
N-[hydroxy(methoxy)methyl]-2-methylprop-2-enamide
CID 54452734
methyl 4-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 25221074
1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
CID 88908253
2-amino-N-[2-[[2-[[2-[[2-[[2-(2-methylprop-2-enylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 121440614

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The IUPAC name of dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate (CID 46833858) is dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The canonical SMILES for dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate is C=C(C)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The InChIKey is WGFLOXQHEBODAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O8/c1-8(2)13(23)18-6-10(21)16-5-9(20)17-7-11(22)19-12(14(24)26-3)15(25)27-4/h12H,1,5-7H2,2-4H3,(H,16,21)(H,17,20)(H,18,23)(H,19,22).
What are the key properties of dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate has a molecular weight of 386.36 g/mol, XLogP of -3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate is sourced from PubChem (CID 46833858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).