3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid

C14H19N3O4 — CID 119912328

IUPAC3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C14H19N3O4/c1-17(8-7-13(19)20)10-12(18)16-14(21)15-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,19,20)(H2,15,16,18,21)
InChIKeyLHMRRJCGURILFC-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.42
Rot. Bonds7

About 3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid

3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 119912328) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID119912328
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C14H19N3O4/c1-17(8-7-13(19)20)10-12(18)16-14(21)15-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,19,20)(H2,15,16,18,21)
InChIKeyLHMRRJCGURILFC-UHFFFAOYSA-N
XLogP0.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(benzylcarbamoyl)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 18196365
N-(benzylcarbamoyl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 24674360
N-(benzylcarbamoyl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 27197304
N-(benzylcarbamoyl)-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetamide
CID 26429400
N-(benzylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 27242893
6-(benzylcarbamoylamino)-6-oxohexanoic acid
CID 43447266
2-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]-N-(4-chlorophenyl)acetamide
CID 2699169
N-(benzylcarbamoyl)-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 18097332
3-[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 60988089
3-[methyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911397
N-(benzylcarbamoyl)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2698946
N-(benzylcarbamoyl)-2-[cyclopropyl(2-hydroxyethyl)amino]acetamide
CID 60510233

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid (CID 119912328) is 3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of 3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is LHMRRJCGURILFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-17(8-7-13(19)20)10-12(18)16-14(21)15-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,19,20)(H2,15,16,18,21).
What are the key properties of 3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 119912328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).