4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid

C10H15N3O5 — CID 54958554

IUPAC4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid
SMILESCCNC(=O)C(C)NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C10H15N3O5/c1-3-11-9(17)6(2)12-10(18)13-7(14)4-5-8(15)16/h4-6H,3H2,1-2H3,(H,11,17)(H,15,16)(H2,12,13,14,18)
InChIKeyYEECSXSWZLWYPB-UHFFFAOYSA-N
MW257.25 g/mol
LogP-1.02
Rot. Bonds5

About 4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid

4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 54958554) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID54958554
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid
SMILESCCNC(=O)C(C)NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C10H15N3O5/c1-3-11-9(17)6(2)12-10(18)13-7(14)4-5-8(15)16/h4-6H,3H2,1-2H3,(H,11,17)(H,15,16)(H2,12,13,14,18)
InChIKeyYEECSXSWZLWYPB-UHFFFAOYSA-N
XLogP-1.02
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 77009574
(2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 54959008
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylpentanoic acid
CID 61479018
(E)-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 82238994
2-[[2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]acetyl]amino]acetic acid
CID 61478804
2-(cyclopropylcarbamoylamino)-N-ethylpropanamide
CID 115575153
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77055930
methyl N-[1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 115575411
2-[[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]pentanoic acid
CID 65223693
1-[[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312463
2-[2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]ethoxy]acetic acid
CID 79463151
4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76943271

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid (CID 54958554) is 4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid is CCNC(=O)C(C)NC(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is YEECSXSWZLWYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-3-11-9(17)6(2)12-10(18)13-7(14)4-5-8(15)16/h4-6H,3H2,1-2H3,(H,11,17)(H,15,16)(H2,12,13,14,18).
What are the key properties of 4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid?
4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 257.25 g/mol, XLogP of -1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54958554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).