2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid

C9H13N3O5 — CID 61328470

IUPAC2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
SMILESCN(CCC#N)C(=O)NC(=O)COCC(=O)O
InChIInChI=1S/C9H13N3O5/c1-12(4-2-3-10)9(16)11-7(13)5-17-6-8(14)15/h2,4-6H2,1H3,(H,14,15)(H,11,13,16)
InChIKeyVZNABTWYHKAKBI-UHFFFAOYSA-N
MW243.22 g/mol
LogP-0.83
Rot. Bonds6

About 2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid

2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid (PubChem CID 61328470) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
PubChem CID61328470
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
SMILESCN(CCC#N)C(=O)NC(=O)COCC(=O)O
InChIInChI=1S/C9H13N3O5/c1-12(4-2-3-10)9(16)11-7(13)5-17-6-8(14)15/h2,4-6H2,1H3,(H,14,15)(H,11,13,16)
InChIKeyVZNABTWYHKAKBI-UHFFFAOYSA-N
XLogP-0.83
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid (CID 61328470) is 2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid is CN(CCC#N)C(=O)NC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is VZNABTWYHKAKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-12(4-2-3-10)9(16)11-7(13)5-17-6-8(14)15/h2,4-6H2,1H3,(H,14,15)(H,11,13,16).
What are the key properties of 2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 243.22 g/mol, XLogP of -0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61328470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).