2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid

C11H14N4O4 — CID 107434013

IUPAC2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
SMILESCn1nccc1/C=C/C(=O)N(CC(N)=O)CC(=O)O
InChIInChI=1S/C11H14N4O4/c1-14-8(4-5-13-14)2-3-10(17)15(6-9(12)16)7-11(18)19/h2-5H,6-7H2,1H3,(H2,12,16)(H,18,19)/b3-2+
InChIKeyVCMLWQJSBAHUQR-NSCUHMNNSA-N
MW266.26 g/mol
LogP-1.17
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 107434013) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
PubChem CID107434013
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
SMILESCn1nccc1/C=C/C(=O)N(CC(N)=O)CC(=O)O
InChIInChI=1S/C11H14N4O4/c1-14-8(4-5-13-14)2-3-10(17)15(6-9(12)16)7-11(18)19/h2-5H,6-7H2,1H3,(H2,12,16)(H,18,19)/b3-2+
InChIKeyVCMLWQJSBAHUQR-NSCUHMNNSA-N
XLogP-1.17
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid (CID 107434013) is 2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid is Cn1nccc1/C=C/C(=O)N(CC(N)=O)CC(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is VCMLWQJSBAHUQR-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-14-8(4-5-13-14)2-3-10(17)15(6-9(12)16)7-11(18)19/h2-5H,6-7H2,1H3,(H2,12,16)(H,18,19)/b3-2+.
What are the key properties of 2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 266.26 g/mol, XLogP of -1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 107434013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).