2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid

C11H19N3O4 — CID 79270142

IUPAC2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)N(C)C(C)CC#N
InChIInChI=1S/C11H19N3O4/c1-9(4-5-12)13(2)11(17)14(6-7-18-3)8-10(15)16/h9H,4,6-8H2,1-3H3,(H,15,16)
InChIKeyUPXPVUSJBNIJKG-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.37
Rot. Bonds7

About 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid

2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid (PubChem CID 79270142) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid
PubChem CID79270142
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)N(C)C(C)CC#N
InChIInChI=1S/C11H19N3O4/c1-9(4-5-12)13(2)11(17)14(6-7-18-3)8-10(15)16/h9H,4,6-8H2,1-3H3,(H,15,16)
InChIKeyUPXPVUSJBNIJKG-UHFFFAOYSA-N
XLogP0.37
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(2-methoxyethyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79272631
2-[[ethyl(propyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid
CID 79272261
2-[carboxymethyl-[2-methoxyethyl(methyl)carbamoyl]amino]acetic acid
CID 63645121
2-[butan-2-yl-[ethyl(2-methoxyethyl)carbamoyl]amino]acetic acid
CID 54948701
2-[carboxymethyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]acetic acid
CID 104553021
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81081870
2-[2-(dimethylcarbamoylamino)ethylcarbamoyl-(2-methoxyethyl)amino]acetic acid
CID 83113976
2-[[(2-amino-2-oxoethyl)-butylcarbamoyl]-(2-methoxyethyl)amino]acetic acid
CID 79269680
2-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid
CID 79386395
2-[4-methoxybutan-2-yl(2-methoxyethyl)amino]acetic acid
CID 65067403
2-[2-methoxyethyl-[4-[methyl(propan-2-yl)amino]butylcarbamoyl]amino]acetic acid
CID 79272017
2-[[(4-ethylphenyl)-methylcarbamoyl]-(2-methoxyethyl)amino]acetic acid
CID 79269819

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid (CID 79270142) is 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)N(C)C(C)CC#N.
What is the InChIKey of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid?
The InChIKey is UPXPVUSJBNIJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-9(4-5-12)13(2)11(17)14(6-7-18-3)8-10(15)16/h9H,4,6-8H2,1-3H3,(H,15,16).
What are the key properties of 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid?
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid has a molecular weight of 257.29 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 79270142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).