2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid

C9H13ClN4O3 — CID 107440376

IUPAC2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid
SMILESCn1c(Cl)cnc1CN(CC(N)=O)CC(=O)O
InChIInChI=1S/C9H13ClN4O3/c1-13-6(10)2-12-8(13)4-14(3-7(11)15)5-9(16)17/h2H,3-5H2,1H3,(H2,11,15)(H,16,17)
InChIKeyODMGYEJMKWOBTR-UHFFFAOYSA-N
MW260.68 g/mol
LogP-0.55
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid (PubChem CID 107440376) has the molecular formula C9H13ClN4O3 and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid
PubChem CID107440376
Molecular FormulaC9H13ClN4O3
Molecular Weight260.68 g/mol
Exact Mass260.07
IUPAC Name2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid
SMILESCn1c(Cl)cnc1CN(CC(N)=O)CC(=O)O
InChIInChI=1S/C9H13ClN4O3/c1-13-6(10)2-12-8(13)4-14(3-7(11)15)5-9(16)17/h2H,3-5H2,1H3,(H2,11,15)(H,16,17)
InChIKeyODMGYEJMKWOBTR-UHFFFAOYSA-N
XLogP-0.55
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid (CID 107440376) is 2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid is Cn1c(Cl)cnc1CN(CC(N)=O)CC(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid?
The InChIKey is ODMGYEJMKWOBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O3/c1-13-6(10)2-12-8(13)4-14(3-7(11)15)5-9(16)17/h2H,3-5H2,1H3,(H2,11,15)(H,16,17).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid has a molecular weight of 260.68 g/mol, XLogP of -0.55, 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)-[(5-chloro-1-methylimidazol-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 107440376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).