4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C10H15N3O5 — CID 76992029

IUPAC4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCCC(N)=O
InChIInChI=1S/C10H15N3O5/c1-5(6(2)9(16)17)8(15)13-10(18)12-4-3-7(11)14/h3-4H2,1-2H3,(H2,11,14)(H,16,17)(H2,12,13,15,18)
InChIKeyNKEVTPPITMYTCK-UHFFFAOYSA-N
MW257.25 g/mol
LogP-0.89
Rot. Bonds5

About 4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992029) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992029
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCCC(N)=O
InChIInChI=1S/C10H15N3O5/c1-5(6(2)9(16)17)8(15)13-10(18)12-4-3-7(11)14/h3-4H2,1-2H3,(H2,11,14)(H,16,17)(H2,12,13,15,18)
InChIKeyNKEVTPPITMYTCK-UHFFFAOYSA-N
XLogP-0.89
TPSA138.59 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 ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992069
2,3-dimethyl-4-(3-methylbutylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76992056
2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76996486
4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991934
2,3-dimethyl-4-oxo-4-(2-pyrazol-1-ylethylcarbamoylamino)but-2-enoic acid
CID 76992391
2,3-dimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 106419376
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991892
2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid
CID 104865608
2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid
CID 104866087
2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid
CID 76992145
4-[(3-amino-3-oxopropyl)carbamoylamino]butanoic acid
CID 61202832
(Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 55170034

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992029) is 4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCCC(N)=O.
What is the InChIKey of 4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is NKEVTPPITMYTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-5(6(2)9(16)17)8(15)13-10(18)12-4-3-7(11)14/h3-4H2,1-2H3,(H2,11,14)(H,16,17)(H2,12,13,15,18).
What are the key properties of 4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 257.25 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).