4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid

C11H16N4O9 — CID 87758902

IUPAC4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)CCC(=O)NC(=O)NONC(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C11H16N4O9/c1-23-9(20)5-3-7(17)13-11(22)15-24-14-10(21)12-6(16)2-4-8(18)19/h2-5H2,1H3,(H,18,19)(H2,12,14,16,21)(H2,13,15,17,22)
InChIKeyYAWLUKPQADDWKI-UHFFFAOYSA-N
MW348.27 g/mol
LogP-1.70
Rot. Bonds8

About 4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid

4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid (PubChem CID 87758902) has the molecular formula C11H16N4O9 and a molecular weight of 348.27 g/mol. Its IUPAC name is 4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid
PubChem CID87758902
Molecular FormulaC11H16N4O9
Molecular Weight348.27 g/mol
Exact Mass348.09
IUPAC Name4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid
SMILESCOC(=O)CCC(=O)NC(=O)NONC(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C11H16N4O9/c1-23-9(20)5-3-7(17)13-11(22)15-24-14-10(21)12-6(16)2-4-8(18)19/h2-5H2,1H3,(H,18,19)(H2,12,14,16,21)(H2,13,15,17,22)
InChIKeyYAWLUKPQADDWKI-UHFFFAOYSA-N
XLogP-1.70
TPSA189.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methanol;4-methoxy-4-oxobutanoic acid
CID 91072132
iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid
CID 173361871
4-methoxy-4-oxobutanoic acid;propa-1,2-diene
CID 174933165
4-(methoxyamino)-4-oxobutanoic acid
CID 64974135
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
4-(3-methoxypropylcarbamoylamino)-4-oxobutanoic acid
CID 43153371
4-[[(2-methoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]-4-oxobutanoic acid
CID 55006758
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 65048259
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
N-methylmethanamine;bis(methyl 4-(methylamino)-4-oxobutanoate)
CID 90688519
methyl 4-(iodoamino)-4-oxobutanoate
CID 131969933

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid (CID 87758902) is 4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid is COC(=O)CCC(=O)NC(=O)NONC(=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid?
The InChIKey is YAWLUKPQADDWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O9/c1-23-9(20)5-3-7(17)13-11(22)15-24-14-10(21)12-6(16)2-4-8(18)19/h2-5H2,1H3,(H,18,19)(H2,12,14,16,21)(H2,13,15,17,22).
What are the key properties of 4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid?
4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid has a molecular weight of 348.27 g/mol, XLogP of -1.70, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 87758902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).