4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate

C15H24N2O6 — CID 126492438

IUPAC4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCNC(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C15H24N2O6/c1-15(2,3)14(21)17-10-11(18)16-8-5-9-23-13(20)7-6-12(19)22-4/h6-7H,5,8-10H2,1-4H3,(H,16,18)(H,17,21)/b7-6+
InChIKeyHILUDABHODJKOT-VOTSOKGWSA-N
MW328.37 g/mol
LogP-0.07
Rot. Bonds8

About 4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126492438) has the molecular formula C15H24N2O6 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126492438
Molecular FormulaC15H24N2O6
Molecular Weight328.37 g/mol
Exact Mass328.16
IUPAC Name4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCNC(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C15H24N2O6/c1-15(2,3)14(21)17-10-11(18)16-8-5-9-23-13(20)7-6-12(19)22-4/h6-7H,5,8-10H2,1-4H3,(H,16,18)(H,17,21)/b7-6+
InChIKeyHILUDABHODJKOT-VOTSOKGWSA-N
XLogP-0.07
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

ethyl (E)-4-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 139053258
methyl (Z)-4-[[3-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate
CID 58670461
propan-2-yl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate
CID 59532885
propan-2-yl (E)-4-oxo-4-[2-(prop-2-enoylamino)ethylamino]but-2-enoate
CID 59532920
Methyl 4-[[3-[(4-methoxy-4-oxobut-2-enoyl)amino]-2,2-dimethylpropyl]amino]-4-oxobut-2-enoate
CID 72387564
methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate
CID 88563963
[2,2-Dimethyl-3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propyl] acetate
CID 88855034
methyl (E)-4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 88950850
ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate
CID 89273232
3-[[2-Oxo-2-(3-prop-2-enoyloxypropylamino)acetyl]amino]propyl prop-2-enoate
CID 117751760
3-[[2-[3-(2-Methylprop-2-enoyloxy)propylamino]-2-oxoacetyl]amino]propyl 2-methylprop-2-enoate
CID 117751766
Ethyl 4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate
CID 123202804

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate (CID 126492438) is 4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCCNC(=O)CNC(=O)C(C)(C)C.
What is the InChIKey of 4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is HILUDABHODJKOT-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H24N2O6/c1-15(2,3)14(21)17-10-11(18)16-8-5-9-23-13(20)7-6-12(19)22-4/h6-7H,5,8-10H2,1-4H3,(H,16,18)(H,17,21)/b7-6+.
What are the key properties of 4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 328.37 g/mol, XLogP of -0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126492438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).