(E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid

C11H16N2O5 — CID 114184077

IUPAC(E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESC=CCCOCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16N2O5/c1-2-3-7-18-8-6-12-11(17)13-9(14)4-5-10(15)16/h2,4-5H,1,3,6-8H2,(H,15,16)(H2,12,13,14,17)/b5-4+
InChIKeyMQYVRUSPPPWIGU-SNAWJCMRSA-N
MW256.26 g/mol
LogP0.05
Rot. Bonds8

About (E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid

(E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 114184077) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is (E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID114184077
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESC=CCCOCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16N2O5/c1-2-3-7-18-8-6-12-11(17)13-9(14)4-5-10(15)16/h2,4-5H,1,3,6-8H2,(H,15,16)(H2,12,13,14,17)/b5-4+
InChIKeyMQYVRUSPPPWIGU-SNAWJCMRSA-N
XLogP0.05
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773
(E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 83203258
2-[[2-(2-but-3-enoxyethylcarbamoylamino)acetyl]amino]acetic acid
CID 106404893
(E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid
CID 104762324
2-but-3-enoxyethylurea
CID 103852774
2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid
CID 106404920
(E)-4-[2-[2-[2-(but-3-enylamino)ethylamino]ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 101277489
6-(2-but-3-enoxyethylamino)-6-oxohexanoic acid
CID 106394786
2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid
CID 106405065
1-(2-but-3-enoxyethyl)-3-cyclopentylurea
CID 103853130
N-(2-but-3-enoxyethyl)-2,2-dimethylpropanamide
CID 103855692
2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106405118

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid (CID 114184077) is (E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid is C=CCCOCCNC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is MQYVRUSPPPWIGU-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-2-3-7-18-8-6-12-11(17)13-9(14)4-5-10(15)16/h2,4-5H,1,3,6-8H2,(H,15,16)(H2,12,13,14,17)/b5-4+.
What are the key properties of (E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid?
(E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 256.26 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 114184077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).