2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid

C8H12N2O4 — CID 91021941

IUPAC2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid
SMILESC=CC(=O)NCC(=O)N(C)CC(=O)O
InChIInChI=1S/C8H12N2O4/c1-3-6(11)9-4-7(12)10(2)5-8(13)14/h3H,1,4-5H2,2H3,(H,9,11)(H,13,14)
InChIKeyXJTIWEGBSFYFGI-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.17
Rot. Bonds5

About 2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid

2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid (PubChem CID 91021941) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid
PubChem CID91021941
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid
SMILESC=CC(=O)NCC(=O)N(C)CC(=O)O
InChIInChI=1S/C8H12N2O4/c1-3-6(11)9-4-7(12)10(2)5-8(13)14/h3H,1,4-5H2,2H3,(H,9,11)(H,13,14)
InChIKeyXJTIWEGBSFYFGI-UHFFFAOYSA-N
XLogP-1.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid (CID 91021941) is 2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid is C=CC(=O)NCC(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid?
The InChIKey is XJTIWEGBSFYFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-3-6(11)9-4-7(12)10(2)5-8(13)14/h3H,1,4-5H2,2H3,(H,9,11)(H,13,14).
What are the key properties of 2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid?
2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid has a molecular weight of 200.19 g/mol, XLogP of -1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 91021941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).