2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid

C12H18N4O6 — CID 54478184

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid
SMILESC=C(C)C(=O)N(CC(=O)O)C(=O)CNC(=O)CNC(=O)CN
InChIInChI=1S/C12H18N4O6/c1-7(2)12(22)16(6-11(20)21)10(19)5-15-9(18)4-14-8(17)3-13/h1,3-6,13H2,2H3,(H,14,17)(H,15,18)(H,20,21)
InChIKeyXNBYKJMYIGIKOX-UHFFFAOYSA-N
MW314.30 g/mol
LogP-2.81
Rot. Bonds8

About 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid (PubChem CID 54478184) has the molecular formula C12H18N4O6 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid
PubChem CID54478184
Molecular FormulaC12H18N4O6
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid
SMILESC=C(C)C(=O)N(CC(=O)O)C(=O)CNC(=O)CNC(=O)CN
InChIInChI=1S/C12H18N4O6/c1-7(2)12(22)16(6-11(20)21)10(19)5-15-9(18)4-14-8(17)3-13/h1,3-6,13H2,2H3,(H,14,17)(H,15,18)(H,20,21)
InChIKeyXNBYKJMYIGIKOX-UHFFFAOYSA-N
XLogP-2.81
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid (CID 54478184) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid is C=C(C)C(=O)N(CC(=O)O)C(=O)CNC(=O)CNC(=O)CN.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid?
The InChIKey is XNBYKJMYIGIKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O6/c1-7(2)12(22)16(6-11(20)21)10(19)5-15-9(18)4-14-8(17)3-13/h1,3-6,13H2,2H3,(H,14,17)(H,15,18)(H,20,21).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid has a molecular weight of 314.30 g/mol, XLogP of -2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]-(2-methylprop-2-enoyl)amino]acetic acid is sourced from PubChem (CID 54478184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).