(E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid

C10H16N2O5 — CID 104762324

IUPAC(E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid
SMILESCC(C)OCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H16N2O5/c1-7(2)17-6-5-11-10(16)12-8(13)3-4-9(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H2,11,12,13,16)/b4-3+
InChIKeyQPPFXFVHDUTUOM-ONEGZZNKSA-N
MW244.25 g/mol
LogP-0.12
Rot. Bonds6

About (E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid

(E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid (PubChem CID 104762324) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid
PubChem CID104762324
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name(E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid
SMILESCC(C)OCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H16N2O5/c1-7(2)17-6-5-11-10(16)12-8(13)3-4-9(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H2,11,12,13,16)/b4-3+
InChIKeyQPPFXFVHDUTUOM-ONEGZZNKSA-N
XLogP-0.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-yloxyethylamino)but-2-enoic acid
CID 104759078
(E)-4-(2-carbamoyloxyethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 83203258
4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)butanoic acid
CID 104762323
(Z)-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide
CID 178007868
(E)-4-(2-but-3-enoxyethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 114184077
(2S)-2-(2-propan-2-yloxyethylcarbamoylamino)propanoic acid
CID 104763805
molecular hydrogen;(E)-4-oxo-N-(2-propan-2-yloxyethyl)hex-2-enamide
CID 167491604
2-cyclopropyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763656
2-propan-2-yloxyethylurea
CID 22179539
(E)-3-(4-propan-2-yloxybutylamino)prop-2-enoic acid
CID 106004062
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77055930
(E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid
CID 114114061

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid (CID 104762324) is (E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid is CC(C)OCCNC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid?
The InChIKey is QPPFXFVHDUTUOM-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-7(2)17-6-5-11-10(16)12-8(13)3-4-9(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H2,11,12,13,16)/b4-3+.
What are the key properties of (E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid?
(E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid has a molecular weight of 244.25 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2-propan-2-yloxyethylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 104762324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).