(E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid

C10H16N2O4 — CID 28745846

IUPAC(E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid
SMILESCCCCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H16N2O4/c1-2-3-4-7-11-10(16)12-8(13)5-6-9(14)15/h5-6H,2-4,7H2,1H3,(H,14,15)(H2,11,12,13,16)/b6-5+
InChIKeyZYTSFWDWUUGXGT-AATRIKPKSA-N
MW228.25 g/mol
LogP0.64
Rot. Bonds6

About (E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid

(E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid (PubChem CID 28745846) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid
PubChem CID28745846
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid
SMILESCCCCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H16N2O4/c1-2-3-4-7-11-10(16)12-8(13)5-6-9(14)15/h5-6H,2-4,7H2,1H3,(H,14,15)(H2,11,12,13,16)/b6-5+
InChIKeyZYTSFWDWUUGXGT-AATRIKPKSA-N
XLogP0.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(Z)-4-[6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 45071950
(E)-4-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 65537526
4-Oxo-4-(3,3,3-trifluoropropylcarbamoylamino)but-2-enoic acid
CID 76988405
4-[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 77073313
(E)-4-oxo-4-(2,2,3,3-tetrafluoropropylcarbamoylamino)but-2-enoic acid
CID 106294160
(E)-4-oxo-4-(5,5,5-trifluoropentylcarbamoylamino)but-2-enoic acid
CID 113327780
(E)-4-oxo-4-(4,4,4-trifluorobutan-2-ylcarbamoylamino)but-2-enoic acid
CID 114131125
(E)-4-oxo-4-(4,4,4-trifluorobutylcarbamoylamino)but-2-enoic acid
CID 115520460
(E)-4-[6-[[(E)-4-hydroxy-4-oxo-but-2-enoyl]amino]hexylamino]-4-oxo-but-2-enoic acid
CID 5799139
3-[6-(3-Carboxyprop-2-enoylamino)hexylcarbamoyl]prop-2-enoic acid
CID 296373
(Z)-4-(methylcarbamoylamino)-4-oxobut-2-enoic acid
CID 12418731
(E)-4-[[[(E)-3-carboxyprop-2-enoyl]amino]methylamino]-4-oxobut-2-enoic acid
CID 20470220

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid (CID 28745846) is (E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid is CCCCCNC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid?
The InChIKey is ZYTSFWDWUUGXGT-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-2-3-4-7-11-10(16)12-8(13)5-6-9(14)15/h5-6H,2-4,7H2,1H3,(H,14,15)(H2,11,12,13,16)/b6-5+.
What are the key properties of (E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid?
(E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid has a molecular weight of 228.25 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 28745846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).