3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid

C8H12N2O4 — CID 20563132

IUPAC3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid
SMILESC=C(C)C(=O)NCC(C(N)=O)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-4(2)7(12)10-3-5(6(9)11)8(13)14/h5H,1,3H2,2H3,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyYGSIQDNKEIUXFD-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.14
Rot. Bonds5

About 3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid

3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid (PubChem CID 20563132) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid
PubChem CID20563132
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid
SMILESC=C(C)C(=O)NCC(C(N)=O)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-4(2)7(12)10-3-5(6(9)11)8(13)14/h5H,1,3H2,2H3,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyYGSIQDNKEIUXFD-UHFFFAOYSA-N
XLogP-1.14
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid (CID 20563132) is 3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid is C=C(C)C(=O)NCC(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid?
The InChIKey is YGSIQDNKEIUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-4(2)7(12)10-3-5(6(9)11)8(13)14/h5H,1,3H2,2H3,(H2,9,11)(H,10,12)(H,13,14).
What are the key properties of 3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid?
3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid has a molecular weight of 200.19 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-methylprop-2-enoylamino)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 20563132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).