[(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid

C8H13N3O6 — CID 174511243

IUPAC[(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid
SMILESC=C(C)C(=O)OCNC(=O)CC(N)=O.O=NO
InChIInChI=1S/C8H12N2O4.HNO2/c1-5(2)8(13)14-4-10-7(12)3-6(9)11;2-1-3/h1,3-4H2,2H3,(H2,9,11)(H,10,12);(H,2,3)
InChIKeyRZMMGOBPYPPWIJ-UHFFFAOYSA-N
MW247.21 g/mol
LogP-0.80
Rot. Bonds5

About [(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid

[(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid (PubChem CID 174511243) has the molecular formula C8H13N3O6 and a molecular weight of 247.21 g/mol. Its IUPAC name is [(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid.

Molecular Properties

Compound Name[(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid
PubChem CID174511243
Molecular FormulaC8H13N3O6
Molecular Weight247.21 g/mol
Exact Mass247.08
IUPAC Name[(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid
SMILESC=C(C)C(=O)OCNC(=O)CC(N)=O.O=NO
InChIInChI=1S/C8H12N2O4.HNO2/c1-5(2)8(13)14-4-10-7(12)3-6(9)11;2-1-3/h1,3-4H2,2H3,(H2,9,11)(H,10,12);(H,2,3)
InChIKeyRZMMGOBPYPPWIJ-UHFFFAOYSA-N
XLogP-0.80
TPSA148.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(methoxymethylidenecarbamoylamino)methyl 2-methylprop-2-enoate
CID 139748440
(diethoxyphosphorylmethylcarbamoylamino)methyl 2-methylprop-2-enoate
CID 122661617
ethyl 2-methylprop-2-enoate
CID 130475774
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
acetamide;2-methoxyprop-1-ene;2-methylprop-1-ene
CID 165093716
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973
ethyl 2-methylprop-2-enoate;methane
CID 159235789

Frequently Asked Questions

What is the IUPAC name of [(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid?
The IUPAC name of [(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid (CID 174511243) is [(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid.
What is the SMILES notation for [(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid?
The canonical SMILES for [(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid is C=C(C)C(=O)OCNC(=O)CC(N)=O.O=NO.
What is the InChIKey of [(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid?
The InChIKey is RZMMGOBPYPPWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4.HNO2/c1-5(2)8(13)14-4-10-7(12)3-6(9)11;2-1-3/h1,3-4H2,2H3,(H2,9,11)(H,10,12);(H,2,3).
What are the key properties of [(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid?
[(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid has a molecular weight of 247.21 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-amino-3-oxopropanoyl)amino]methyl 2-methylprop-2-enoate;nitrous acid is sourced from PubChem (CID 174511243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).