methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate

C13H16N4O5 — CID 88642235

IUPACmethyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate
SMILESCOC(=O)C(CC(N)=O)NC(=O)Nc1ccc(C=NO)cc1
InChIInChI=1S/C13H16N4O5/c1-22-12(19)10(6-11(14)18)17-13(20)16-9-4-2-8(3-5-9)7-15-21/h2-5,7,10,21H,6H2,1H3,(H2,14,18)(H2,16,17,20)
InChIKeyADOPWFXESRYZGN-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.03
Rot. Bonds6

About methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate

methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate (PubChem CID 88642235) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate
PubChem CID88642235
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Namemethyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate
SMILESCOC(=O)C(CC(N)=O)NC(=O)Nc1ccc(C=NO)cc1
InChIInChI=1S/C13H16N4O5/c1-22-12(19)10(6-11(14)18)17-13(20)16-9-4-2-8(3-5-9)7-15-21/h2-5,7,10,21H,6H2,1H3,(H2,14,18)(H2,16,17,20)
InChIKeyADOPWFXESRYZGN-UHFFFAOYSA-N
XLogP0.03
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate with MolForge

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Related Compounds

[4-(hydroxyiminomethyl)phenyl]urea
CID 88614645
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825613
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
methyl 3-acetyloxy-2-[(4-carbamoylphenyl)carbamoylamino]propanoate
CID 70431627
methyl 5-amino-2-[[4-(1-nitrosoethyl)phenyl]carbamoylamino]-5-oxopentanoate
CID 54156226
4-amino-2-[(6-methoxy-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
CID 61188024
methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate
CID 88614654
(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82860259
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 61315744

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate (CID 88642235) is methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate is COC(=O)C(CC(N)=O)NC(=O)Nc1ccc(C=NO)cc1.
What is the InChIKey of methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate?
The InChIKey is ADOPWFXESRYZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-22-12(19)10(6-11(14)18)17-13(20)16-9-4-2-8(3-5-9)7-15-21/h2-5,7,10,21H,6H2,1H3,(H2,14,18)(H2,16,17,20).
What are the key properties of methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate?
methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate has a molecular weight of 308.29 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[[4-(hydroxyiminomethyl)phenyl]carbamoylamino]-4-oxobutanoate is sourced from PubChem (CID 88642235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).