(E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid

C8H11N3O6 — CID 83203258

IUPAC(E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESNC(=O)OCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H11N3O6/c9-7(15)17-4-3-10-8(16)11-5(12)1-2-6(13)14/h1-2H,3-4H2,(H2,9,15)(H,13,14)(H2,10,11,12,16)/b2-1+
InChIKeyXVYBEAGXQQLOQH-OWOJBTEDSA-N
MW245.19 g/mol
LogP-1.45
Rot. Bonds5

About (E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid

(E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 83203258) has the molecular formula C8H11N3O6 and a molecular weight of 245.19 g/mol. Its IUPAC name is (E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID83203258
Molecular FormulaC8H11N3O6
Molecular Weight245.19 g/mol
Exact Mass245.06
IUPAC Name(E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESNC(=O)OCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C8H11N3O6/c9-7(15)17-4-3-10-8(16)11-5(12)1-2-6(13)14/h1-2H,3-4H2,(H2,9,15)(H,13,14)(H2,10,11,12,16)/b2-1+
InChIKeyXVYBEAGXQQLOQH-OWOJBTEDSA-N
XLogP-1.45
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid
CID 104762324
(E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 114184077
(E)-3-(2-carbamoyloxyethylamino)prop-2-enoic acid
CID 103262191
(E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid
CID 113327780
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
(E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid
CID 114128331
2-(tert-butylcarbamoylamino)ethyl carbamate
CID 116657528
2-[[2-(2-carbamoyloxyethylcarbamoylamino)acetyl]amino]acetic acid
CID 83204241
4-(carboxyamino)-4-oxobut-2-enoic acid
CID 152778662
2-(2-carbamoyloxyethylcarbamoylamino)butanedioic acid
CID 83204397
(2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid
CID 83205276
(Z)-4-(2-aminoethylamino)-4-oxobut-2-enoic acid
CID 88560270

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid (CID 83203258) is (E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid is NC(=O)OCCNC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is XVYBEAGXQQLOQH-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H11N3O6/c9-7(15)17-4-3-10-8(16)11-5(12)1-2-6(13)14/h1-2H,3-4H2,(H2,9,15)(H,13,14)(H2,10,11,12,16)/b2-1+.
What are the key properties of (E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid?
(E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 245.19 g/mol, XLogP of -1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 83203258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).