2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid

C12H20N2O6 — CID 114469263

IUPAC2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid
SMILESC=C(C)COCCNC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-8(2)7-20-6-5-13-12(19)14-9(11(17)18)3-4-10(15)16/h9H,1,3-7H2,2H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyHYFOYZSESVVYLU-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.20
Rot. Bonds10

About 2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid

2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid (PubChem CID 114469263) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid
PubChem CID114469263
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid
SMILESC=C(C)COCCNC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O6/c1-8(2)7-20-6-5-13-12(19)14-9(11(17)18)3-4-10(15)16/h9H,1,3-7H2,2H3,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyHYFOYZSESVVYLU-UHFFFAOYSA-N
XLogP0.20
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-methoxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107829317
(2S)-4-hydroxy-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]butanoic acid
CID 107829318
(2S)-2-(3-propoxypropylcarbamoylamino)pentanedioic acid
CID 82944278
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220
3-(1H-imidazol-5-yl)-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]propanoic acid
CID 107864272
(2R)-2-(2-ethoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114005434
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2R)-5-methoxy-2-[2-(2-methylpropoxy)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107829264
(2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 106404798
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
(2S)-2-[[(1S)-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 171470743
2-[(2-methoxy-2-oxoethyl)carbamoylamino]pentanedioic acid
CID 61181286

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid (CID 114469263) is 2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid is C=C(C)COCCNC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid?
The InChIKey is HYFOYZSESVVYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-8(2)7-20-6-5-13-12(19)14-9(11(17)18)3-4-10(15)16/h9H,1,3-7H2,2H3,(H,15,16)(H,17,18)(H2,13,14,19).
What are the key properties of 2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid?
2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid has a molecular weight of 288.30 g/mol, XLogP of 0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 114469263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).