2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid

C9H10BrN3O4 — CID 107434512

IUPAC2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C9H10BrN3O4/c10-5-1-6(12-2-5)9(17)13(3-7(11)14)4-8(15)16/h1-2,12H,3-4H2,(H2,11,14)(H,15,16)
InChIKeyXVUOJLKNRUDHPY-UHFFFAOYSA-N
MW304.10 g/mol
LogP-0.21
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid

2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid (PubChem CID 107434512) has the molecular formula C9H10BrN3O4 and a molecular weight of 304.10 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid
PubChem CID107434512
Molecular FormulaC9H10BrN3O4
Molecular Weight304.10 g/mol
Exact Mass302.99
IUPAC Name2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C9H10BrN3O4/c10-5-1-6(12-2-5)9(17)13(3-7(11)14)4-8(15)16/h1-2,12H,3-4H2,(H2,11,14)(H,15,16)
InChIKeyXVUOJLKNRUDHPY-UHFFFAOYSA-N
XLogP-0.21
TPSA116.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid (CID 107434512) is 2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid?
The InChIKey is XVUOJLKNRUDHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O4/c10-5-1-6(12-2-5)9(17)13(3-7(11)14)4-8(15)16/h1-2,12H,3-4H2,(H2,11,14)(H,15,16).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid?
2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid has a molecular weight of 304.10 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 107434512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).